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CAS 2056920-16-0 4-Chloro-2-(3-methoxyphenyl)pyrido[4,3-d]pyrimidine molecular structure lightbox
CAS RN: 2056920-16-0

4-Chloro-2-(3-methoxyphenyl)pyrido[4,3-d]pyrimidine

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Batchno.20250329 1g Out of stock 15 business days Inquiry
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2056920-16-0 / 4-chloro-2-(3-methoxyphenyl)pyrido[4,3-d]pyrimidine

4-chloro-2-(3-methoxyphenyl)pyrido[4,3-d]pyrimidine | SCHEMBL18343222 | DB-153699

Standard CAS: 2056920-16-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2056920-16-0
Multi CAS
No
Molecular Formula
C14H10CLN3O
Molecular Weight
271.700000
Exact Mass
271.051240
SMILES
COC1=CC=CC(=C1)C2=NC3=C(C=NC=C3)C(=N2)Cl
InChI
InChI=1S/C14H10ClN3O/c1-19-10-4-2-3-9(7-10)14-17-12-5-6-16-8-11(12)13(15)18-14/h2-8H,1H3
InChIKey
PTLCOKYQEMUIPC-UHFFFAOYSA-N
Synonyms
4-chloro-2-(3-methoxyphenyl)pyrido[4,3-d]pyrimidine SCHEMBL18343222 DB-153699

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
16
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
74.33
TPSA
47.9

LogP / Solubility

WLOGP
3.35
MLOGP
2.96
XLogP3
3.1
Consensus LogP
3.14
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2

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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