6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]pyrazine-2-carboxylic acid

C21H13ClN6O4 — CID 164711524

IUPAC6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]pyrazine-2-carboxylic acid
SMILESN#Cc1cc2c(=O)n(CCOc3ccc(Cl)cc3-c3cncc(C(=O)O)n3)cnc2cn1
InChIInChI=1S/C21H13ClN6O4/c22-12-1-2-19(14(5-12)17-8-24-9-18(27-17)21(30)31)32-4-3-28-11-26-16-10-25-13(7-23)6-15(16)20(28)29/h1-2,5-6,8-11H,3-4H2,(H,30,31)
InChIKeyWYRXGYRKFBVCLN-UHFFFAOYSA-N
MW448.83 g/mol
LogP2.55
Rot. Bonds6

About 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]pyrazine-2-carboxylic acid

6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]pyrazine-2-carboxylic acid (PubChem CID 164711524) has the molecular formula C21H13ClN6O4 and a molecular weight of 448.83 g/mol. Its IUPAC name is 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]pyrazine-2-carboxylic acid
PubChem CID164711524
Molecular FormulaC21H13ClN6O4
Molecular Weight448.83 g/mol
Exact Mass448.07
IUPAC Name6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]pyrazine-2-carboxylic acid
SMILESN#Cc1cc2c(=O)n(CCOc3ccc(Cl)cc3-c3cncc(C(=O)O)n3)cnc2cn1
InChIInChI=1S/C21H13ClN6O4/c22-12-1-2-19(14(5-12)17-8-24-9-18(27-17)21(30)31)32-4-3-28-11-26-16-10-25-13(7-23)6-15(16)20(28)29/h1-2,5-6,8-11H,3-4H2,(H,30,31)
InChIKeyWYRXGYRKFBVCLN-UHFFFAOYSA-N
XLogP2.55
TPSA143.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]pyrazine-2-carboxylic acid with MolForge

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Related Compounds

3-[5-chloro-2-[2-(6-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid
CID 164515318
3-[5-chloro-2-[2-[6-cyano-2-(difluoromethyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid
CID 164514035
3-[2-[2-(7-bromo-5-cyano-4-oxoquinazolin-3-yl)ethoxy]-5-chlorophenyl]benzoic acid
CID 164514027
3-[5-chloro-2-[2-(4-oxo-6-pyrazol-1-ylpyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid
CID 164515377
3-[5-chloro-2-[2-(5-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid
CID 164515317
3-[5-chloro-2-[(1R,2R)-2-[(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]cyclopropyl]phenyl]benzoic acid
CID 164515289
6-chloro-3-[2-(2-methylphenoxy)ethyl]quinazolin-4-one
CID 8536647
3-[2-(2,5-dichlorophenoxy)ethyl]quinazolin-4-one
CID 973494
6-chloro-3-[2-(4-ethoxyphenoxy)ethyl]quinazolin-4-one
CID 7587299
3-[5-chloro-2-[2-(2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid
CID 164515250
methyl 2-amino-3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoate
CID 155571539
7-[5-chloro-2-[3-(6-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 164515841

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]pyrazine-2-carboxylic acid (CID 164711524) is 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]pyrazine-2-carboxylic acid is N#Cc1cc2c(=O)n(CCOc3ccc(Cl)cc3-c3cncc(C(=O)O)n3)cnc2cn1.
What is the InChIKey of 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]pyrazine-2-carboxylic acid?
The InChIKey is WYRXGYRKFBVCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN6O4/c22-12-1-2-19(14(5-12)17-8-24-9-18(27-17)21(30)31)32-4-3-28-11-26-16-10-25-13(7-23)6-15(16)20(28)29/h1-2,5-6,8-11H,3-4H2,(H,30,31).
What are the key properties of 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]pyrazine-2-carboxylic acid?
6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]pyrazine-2-carboxylic acid has a molecular weight of 448.83 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 164711524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).