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CAS 1000386-01-5 2-AMINO-3,5,7,8-TETRAHYDRO-4-OXO-PYRIDO[4,3-D]PYRIMIDINE-6(4H)-CARBOXYLIC ACID 1,1-DIMETHYLETHYL ESTER molecular structure lightbox
CAS RN: 1000386-01-5

2-AMINO-3,5,7,8-TETRAHYDRO-4-OXO-PYRIDO[4,3-D]PYRIMIDINE-6(4H)-CARBOXYLIC ACID 1,1-DIMETHYLETHYL ESTER

  • Product code: SSC-000178
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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 1000386-01-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1000386-01-5 / tert-butyl 2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate

Standard CAS: 1000386-01-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1000386-01-5
Multi CAS
Yes
Molecular Formula
C12H18N4O3
Molecular Weight
266.300000
Exact Mass
266.137890
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C(=O)NC(=N2)N
InChI
InChI=1S/C12H18N4O3/c1-12(2,3)19-11(18)16-5-4-8-7(6-16)9(17)15-10(13)14-8/h4-6H2,1-3H3,(H3,13,14,15,17)
InChIKey
BNNJUQHXJUNHCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
69.62
TPSA
101.31

LogP / Solubility

WLOGP
0.65
MLOGP
0.58
XLogP3
-0.6
Consensus LogP
0.21
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.89

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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