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CAS 164410-86-0 1-methyl-9-phenyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione molecular structure lightbox
CAS RN: 164410-86-0

1-methyl-9-phenyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione

  • Product code: SSC-071853
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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: 0.1g
  • 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 164410-86-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

164410-86-0 / 1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

Standard CAS: 164410-86-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
164410-86-0
Multi CAS
No
Molecular Formula
C15H15N5O2
Molecular Weight
297.310000
Exact Mass
297.122575
SMILES
CN1C2=C(C(=O)NC1=O)N3CCCN(C3=N2)C4=CC=CC=C4
InChI
InChI=1S/C15H15N5O2/c1-18-12-11(13(21)17-15(18)22)20-9-5-8-19(14(20)16-12)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,17,21,22)
InChIKey
JLJMDTWFIVXJPV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
1
Molar refractivity
83.66
TPSA
75.92

LogP / Solubility

WLOGP
0.97
MLOGP
0.86
XLogP3
1.5
Consensus LogP
1.11
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-3.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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