2-(chloromethyl)-3-(2-ethoxyphenyl)pyrido[3,4-d]pyrimidin-4-one

C16H14ClN3O2 — CID 89347691

IUPAC2-(chloromethyl)-3-(2-ethoxyphenyl)pyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1ccccc1-n1c(CCl)nc2cnccc2c1=O
InChIInChI=1S/C16H14ClN3O2/c1-2-22-14-6-4-3-5-13(14)20-15(9-17)19-12-10-18-8-7-11(12)16(20)21/h3-8,10H,2,9H2,1H3
InChIKeyRHGHSVQLJBYJSX-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.92
Rot. Bonds4

About 2-(chloromethyl)-3-(2-ethoxyphenyl)pyrido[3,4-d]pyrimidin-4-one

2-(chloromethyl)-3-(2-ethoxyphenyl)pyrido[3,4-d]pyrimidin-4-one (PubChem CID 89347691) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(2-ethoxyphenyl)pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-3-(2-ethoxyphenyl)pyrido[3,4-d]pyrimidin-4-one
PubChem CID89347691
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name2-(chloromethyl)-3-(2-ethoxyphenyl)pyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1ccccc1-n1c(CCl)nc2cnccc2c1=O
InChIInChI=1S/C16H14ClN3O2/c1-2-22-14-6-4-3-5-13(14)20-15(9-17)19-12-10-18-8-7-11(12)16(20)21/h3-8,10H,2,9H2,1H3
InChIKeyRHGHSVQLJBYJSX-UHFFFAOYSA-N
XLogP2.92
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(2-ethoxyphenyl)pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(chloromethyl)-3-(2-ethoxyphenyl)pyrido[3,4-d]pyrimidin-4-one (CID 89347691) is 2-(chloromethyl)-3-(2-ethoxyphenyl)pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(chloromethyl)-3-(2-ethoxyphenyl)pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(chloromethyl)-3-(2-ethoxyphenyl)pyrido[3,4-d]pyrimidin-4-one is CCOc1ccccc1-n1c(CCl)nc2cnccc2c1=O.
What is the InChIKey of 2-(chloromethyl)-3-(2-ethoxyphenyl)pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is RHGHSVQLJBYJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-2-22-14-6-4-3-5-13(14)20-15(9-17)19-12-10-18-8-7-11(12)16(20)21/h3-8,10H,2,9H2,1H3.
What are the key properties of 2-(chloromethyl)-3-(2-ethoxyphenyl)pyrido[3,4-d]pyrimidin-4-one?
2-(chloromethyl)-3-(2-ethoxyphenyl)pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 315.76 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(2-ethoxyphenyl)pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 89347691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).