3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrido[3,4-d]pyrimidin-4-one

C15H11ClFN3O2 — CID 69091115

IUPAC3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cncc2ncn(Cc3ccc(F)c(Cl)c3)c(=O)c12
InChIInChI=1S/C15H11ClFN3O2/c1-22-13-6-18-5-12-14(13)15(21)20(8-19-12)7-9-2-3-11(17)10(16)4-9/h2-6,8H,7H2,1H3
InChIKeyXJFSPZNTZSPLCZ-UHFFFAOYSA-N
MW319.72 g/mol
LogP2.64
Rot. Bonds3

About 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrido[3,4-d]pyrimidin-4-one

3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrido[3,4-d]pyrimidin-4-one (PubChem CID 69091115) has the molecular formula C15H11ClFN3O2 and a molecular weight of 319.72 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrido[3,4-d]pyrimidin-4-one
PubChem CID69091115
Molecular FormulaC15H11ClFN3O2
Molecular Weight319.72 g/mol
Exact Mass319.05
IUPAC Name3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cncc2ncn(Cc3ccc(F)c(Cl)c3)c(=O)c12
InChIInChI=1S/C15H11ClFN3O2/c1-22-13-6-18-5-12-14(13)15(21)20(8-19-12)7-9-2-3-11(17)10(16)4-9/h2-6,8H,7H2,1H3
InChIKeyXJFSPZNTZSPLCZ-UHFFFAOYSA-N
XLogP2.64
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.72
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrido[3,4-d]pyrimidin-4-one (CID 69091115) is 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrido[3,4-d]pyrimidin-4-one is COc1cncc2ncn(Cc3ccc(F)c(Cl)c3)c(=O)c12.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrido[3,4-d]pyrimidin-4-one?
The InChIKey is XJFSPZNTZSPLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O2/c1-22-13-6-18-5-12-14(13)15(21)20(8-19-12)7-9-2-3-11(17)10(16)4-9/h2-6,8H,7H2,1H3.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrido[3,4-d]pyrimidin-4-one?
3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrido[3,4-d]pyrimidin-4-one has a molecular weight of 319.72 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 69091115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).