3-[(5-chloro-2-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one

C15H12ClN3O2 — CID 122136484

IUPAC3-[(5-chloro-2-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(Cl)cc1Cn1cnc2cnccc2c1=O
InChIInChI=1S/C15H12ClN3O2/c1-21-14-3-2-11(16)6-10(14)8-19-9-18-13-7-17-5-4-12(13)15(19)20/h2-7,9H,8H2,1H3
InChIKeyMERIZBHQUAHTFU-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.50
Rot. Bonds3

About 3-[(5-chloro-2-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one

3-[(5-chloro-2-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 122136484) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID122136484
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(Cl)cc1Cn1cnc2cnccc2c1=O
InChIInChI=1S/C15H12ClN3O2/c1-21-14-3-2-11(16)6-10(14)8-19-9-18-13-7-17-5-4-12(13)15(19)20/h2-7,9H,8H2,1H3
InChIKeyMERIZBHQUAHTFU-UHFFFAOYSA-N
XLogP2.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one (CID 122136484) is 3-[(5-chloro-2-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one is COc1ccc(Cl)cc1Cn1cnc2cnccc2c1=O.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MERIZBHQUAHTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-21-14-3-2-11(16)6-10(14)8-19-9-18-13-7-17-5-4-12(13)15(19)20/h2-7,9H,8H2,1H3.
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one?
3-[(5-chloro-2-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 301.73 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 122136484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).