2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one

C13H17N2O4P — CID 167876412

IUPAC2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one
SMILESCCOP(=O)(Cc1nc2ccccc2c(=O)[nH]1)OCC
InChIInChI=1S/C13H17N2O4P/c1-3-18-20(17,19-4-2)9-12-14-11-8-6-5-7-10(11)13(16)15-12/h5-8H,3-4,9H2,1-2H3,(H,14,15,16)
InChIKeyVLINVMKQYXMDRB-UHFFFAOYSA-N
MW296.26 g/mol
LogP2.69
Rot. Bonds6

About 2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one

2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one (PubChem CID 167876412) has the molecular formula C13H17N2O4P and a molecular weight of 296.26 g/mol. Its IUPAC name is 2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one
PubChem CID167876412
Molecular FormulaC13H17N2O4P
Molecular Weight296.26 g/mol
Exact Mass296.09
IUPAC Name2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one
SMILESCCOP(=O)(Cc1nc2ccccc2c(=O)[nH]1)OCC
InChIInChI=1S/C13H17N2O4P/c1-3-18-20(17,19-4-2)9-12-14-11-8-6-5-7-10(11)13(16)15-12/h5-8H,3-4,9H2,1-2H3,(H,14,15,16)
InChIKeyVLINVMKQYXMDRB-UHFFFAOYSA-N
XLogP2.69
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one
CID 139894083
2-(2-methylpentyl)-3H-quinazolin-4-one
CID 136798516
(4-oxo-3H-quinazolin-2-yl)methyl 4-ethylbenzoate
CID 135734851
2-[(2-amino-2-methylpropoxy)methyl]-3H-quinazolin-4-one
CID 136767041
(4-oxo-3H-quinazolin-2-yl)methyl 2-ethoxybenzoate
CID 135734893
2-chloro-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide;hydrochloride
CID 146086015
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide
CID 135962185
2-[(4-propylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135802761
2-[[(4-ethylphenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135512157
2-[[2,2-dimethyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclobutyl]methyl]-3H-quinazolin-4-one
CID 137187410
4-amino-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide
CID 137100232

Frequently Asked Questions

What is the IUPAC name of 2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one (CID 167876412) is 2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one is CCOP(=O)(Cc1nc2ccccc2c(=O)[nH]1)OCC.
What is the InChIKey of 2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one?
The InChIKey is VLINVMKQYXMDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2O4P/c1-3-18-20(17,19-4-2)9-12-14-11-8-6-5-7-10(11)13(16)15-12/h5-8H,3-4,9H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one?
2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one has a molecular weight of 296.26 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 167876412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).