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CAS 1029-52-3 2-AMINO-5,6,7,8-TETRAHYDRO-6-(PHENYLMETHYL)PYRIDO[4,3-D]PYRIMIDIN-4(3H)-ONE molecular structure lightbox
CAS RN: 1029-52-3

2-AMINO-5,6,7,8-TETRAHYDRO-6-(PHENYLMETHYL)PYRIDO[4,3-D]PYRIMIDIN-4(3H)-ONE

  • Product code: SSC-004242
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1029-52-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1029-52-3 / 2-amino-6-benzyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-Amino-6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one | Pistaciamide | 2-Amino-6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(1H)-one

Standard CAS: 1029-52-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1029-52-3
Multi CAS
Yes
Molecular Formula
C14H16N4O
Molecular Weight
256.300000
Exact Mass
256.132411
SMILES
C1CN(CC2=C1N=C(NC2=O)N)CC3=CC=CC=C3
InChI
InChI=1S/C14H16N4O/c15-14-16-12-6-7-18(9-11(12)13(19)17-14)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H3,15,16,17,19)
InChIKey
LLTVQQOAWCNPMD-UHFFFAOYSA-N
Synonyms
2-Amino-6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one Pistaciamide 2-Amino-6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(1H)-one 2-amino-6-benzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one 2-Amino-5,6,7,8-tetrahydro-6-(phenylmethyl)pyrido[4,3-d]pyrimidin-4(3H)-one

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
73.53
TPSA
75.01

LogP / Solubility

WLOGP
0.91
MLOGP
0.81
XLogP3
0.1
Consensus LogP
0.61
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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