3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one

C17H16N2O4 — CID 637050

IUPAC3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one
SMILESCOc1ccc(-n2cnc3ccc(OC)cc3c2=O)c(CO)c1
InChIInChI=1S/C17H16N2O4/c1-22-12-4-6-16(11(7-12)9-20)19-10-18-15-5-3-13(23-2)8-14(15)17(19)21/h3-8,10,20H,9H2,1-2H3
InChIKeySHUSJJZZTZAKPD-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.90
Rot. Bonds4

About 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one

3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one (PubChem CID 637050) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one
PubChem CID637050
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one
SMILESCOc1ccc(-n2cnc3ccc(OC)cc3c2=O)c(CO)c1
InChIInChI=1S/C17H16N2O4/c1-22-12-4-6-16(11(7-12)9-20)19-10-18-15-5-3-13(23-2)8-14(15)17(19)21/h3-8,10,20H,9H2,1-2H3
InChIKeySHUSJJZZTZAKPD-UHFFFAOYSA-N
XLogP1.90
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Dictyoquinazol C
CID 11099949
2-Ethyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 11516387
6-Methoxy-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 23151224
8-Fluoro-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 23151331
2-Methyl-3-[4-({3-[(3S)-3-methyl-1-piperidinyl]propyl}oxy)phenyl]-4(3H)-quinazolinone
CID 24951038
4(3H)-Quinazolinone, 3-(4-methoxyphenyl)-2-phenyl-
CID 708934
(15aS)-13,14,15,15a-Tetrahydro-3-methoxy-5H,11H-pyrrolo(2,1-c)quinazolino(3,2-a)(1,4)benzodiazepine-5,11-dione
CID 46184995
3-(4-Methoxyphenyl)-2-methyl-4(3H)-quinazolinone
CID 63137
4(3H)-Quinazolinone, 3-(4-hydroxy-2-methylphenyl)-2-methyl-
CID 21143
2-{[(Trans-4-Methylcyclohexyl)carbonyl](Propan-2-Yl)amino}-5-Phenoxybenzoic Acid
CID 71819718
2-Isopropyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 24948945
7-Fluoro-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 24948948

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one?
The IUPAC name of 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one (CID 637050) is 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one.
What is the SMILES notation for 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one?
The canonical SMILES for 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one is COc1ccc(-n2cnc3ccc(OC)cc3c2=O)c(CO)c1.
What is the InChIKey of 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one?
The InChIKey is SHUSJJZZTZAKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-22-12-4-6-16(11(7-12)9-20)19-10-18-15-5-3-13(23-2)8-14(15)17(19)21/h3-8,10,20H,9H2,1-2H3.
What are the key properties of 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one?
3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one has a molecular weight of 312.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one is sourced from PubChem (CID 637050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).