2-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one

C21H19N5O4 — CID 162668702

IUPAC2-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one
SMILESCOc1cc(-c2cc(-c3nc4ccccc4c(=O)[nH]3)nc(N)n2)cc(OC)c1OC
InChIInChI=1S/C21H19N5O4/c1-28-16-8-11(9-17(29-2)18(16)30-3)14-10-15(25-21(22)24-14)19-23-13-7-5-4-6-12(13)20(27)26-19/h4-10H,1-3H3,(H2,22,24,25)(H,23,26,27)
InChIKeyWSNPLGDKQRLKTI-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.66
Rot. Bonds5

About 2-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one

2-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one (PubChem CID 162668702) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one
PubChem CID162668702
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name2-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one
SMILESCOc1cc(-c2cc(-c3nc4ccccc4c(=O)[nH]3)nc(N)n2)cc(OC)c1OC
InChIInChI=1S/C21H19N5O4/c1-28-16-8-11(9-17(29-2)18(16)30-3)14-10-15(25-21(22)24-14)19-23-13-7-5-4-6-12(13)20(27)26-19/h4-10H,1-3H3,(H2,22,24,25)(H,23,26,27)
InChIKeyWSNPLGDKQRLKTI-UHFFFAOYSA-N
XLogP2.66
TPSA125.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3H-quinazolin-4-one
CID 135452683
2-(4-ethoxy-3-iodo-5-methoxyphenyl)-3H-quinazolin-4-one
CID 168552547
2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid
CID 135402375
2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one
CID 168551572
2-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
CID 67327308
4-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 75360227
2-(3-methoxyphenyl)-3H-quinazolin-4-one
CID 135486399
2-[4-chloro-2-methoxy-6-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid
CID 168552022
2-(2-bromo-6-fluoro-3-methoxyphenyl)-3H-quinazolin-4-one
CID 168551002
2-[2-(3-methoxyphenyl)phenyl]-3H-quinazolin-4-one
CID 168551424
2-(2-hydroxy-5-methoxy-4-methylphenyl)-3H-quinazolin-4-one
CID 168551471

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one (CID 162668702) is 2-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one is COc1cc(-c2cc(-c3nc4ccccc4c(=O)[nH]3)nc(N)n2)cc(OC)c1OC.
What is the InChIKey of 2-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one?
The InChIKey is WSNPLGDKQRLKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-28-16-8-11(9-17(29-2)18(16)30-3)14-10-15(25-21(22)24-14)19-23-13-7-5-4-6-12(13)20(27)26-19/h4-10H,1-3H3,(H2,22,24,25)(H,23,26,27).
What are the key properties of 2-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one?
2-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one has a molecular weight of 405.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 162668702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).