7-chloro-2-(diethoxyphosphorylmethyl)-3-methylquinazolin-4-one

C14H18ClN2O4P — CID 139749536

IUPAC7-chloro-2-(diethoxyphosphorylmethyl)-3-methylquinazolin-4-one
SMILESCCOP(=O)(Cc1nc2cc(Cl)ccc2c(=O)n1C)OCC
InChIInChI=1S/C14H18ClN2O4P/c1-4-20-22(19,21-5-2)9-13-16-12-8-10(15)6-7-11(12)14(18)17(13)3/h6-8H,4-5,9H2,1-3H3
InChIKeyXGUBGWSXKFAQRH-UHFFFAOYSA-N
MW344.74 g/mol
LogP3.35
Rot. Bonds6

About 7-chloro-2-(diethoxyphosphorylmethyl)-3-methylquinazolin-4-one

7-chloro-2-(diethoxyphosphorylmethyl)-3-methylquinazolin-4-one (PubChem CID 139749536) has the molecular formula C14H18ClN2O4P and a molecular weight of 344.74 g/mol. Its IUPAC name is 7-chloro-2-(diethoxyphosphorylmethyl)-3-methylquinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-(diethoxyphosphorylmethyl)-3-methylquinazolin-4-one
PubChem CID139749536
Molecular FormulaC14H18ClN2O4P
Molecular Weight344.74 g/mol
Exact Mass344.07
IUPAC Name7-chloro-2-(diethoxyphosphorylmethyl)-3-methylquinazolin-4-one
SMILESCCOP(=O)(Cc1nc2cc(Cl)ccc2c(=O)n1C)OCC
InChIInChI=1S/C14H18ClN2O4P/c1-4-20-22(19,21-5-2)9-13-16-12-8-10(15)6-7-11(12)14(18)17(13)3/h6-8H,4-5,9H2,1-3H3
InChIKeyXGUBGWSXKFAQRH-UHFFFAOYSA-N
XLogP3.35
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.74
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(diethoxyphosphorylmethyl)-3-methylquinazolin-4-one?
The IUPAC name of 7-chloro-2-(diethoxyphosphorylmethyl)-3-methylquinazolin-4-one (CID 139749536) is 7-chloro-2-(diethoxyphosphorylmethyl)-3-methylquinazolin-4-one.
What is the SMILES notation for 7-chloro-2-(diethoxyphosphorylmethyl)-3-methylquinazolin-4-one?
The canonical SMILES for 7-chloro-2-(diethoxyphosphorylmethyl)-3-methylquinazolin-4-one is CCOP(=O)(Cc1nc2cc(Cl)ccc2c(=O)n1C)OCC.
What is the InChIKey of 7-chloro-2-(diethoxyphosphorylmethyl)-3-methylquinazolin-4-one?
The InChIKey is XGUBGWSXKFAQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN2O4P/c1-4-20-22(19,21-5-2)9-13-16-12-8-10(15)6-7-11(12)14(18)17(13)3/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 7-chloro-2-(diethoxyphosphorylmethyl)-3-methylquinazolin-4-one?
7-chloro-2-(diethoxyphosphorylmethyl)-3-methylquinazolin-4-one has a molecular weight of 344.74 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(diethoxyphosphorylmethyl)-3-methylquinazolin-4-one is sourced from PubChem (CID 139749536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).