2-[amino-(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-quinazolin-4-one

C20H19N5O2 — CID 135894302

IUPAC2-[amino-(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-quinazolin-4-one
SMILESCOc1ccc(C(N)c2nc3ccc(-c4cn[nH]c4C)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H19N5O2/c1-11-16(10-22-25-11)13-5-8-17-15(9-13)20(26)24-19(23-17)18(21)12-3-6-14(27-2)7-4-12/h3-10,18H,21H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyAATRABILWFVXRE-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.68
Rot. Bonds4

About 2-[amino-(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-quinazolin-4-one

2-[amino-(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-quinazolin-4-one (PubChem CID 135894302) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-[amino-(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[amino-(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-quinazolin-4-one
PubChem CID135894302
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name2-[amino-(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-quinazolin-4-one
SMILESCOc1ccc(C(N)c2nc3ccc(-c4cn[nH]c4C)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H19N5O2/c1-11-16(10-22-25-11)13-5-8-17-15(9-13)20(26)24-19(23-17)18(21)12-3-6-14(27-2)7-4-12/h3-10,18H,21H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyAATRABILWFVXRE-UHFFFAOYSA-N
XLogP2.68
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The IUPAC name of 2-[amino-(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-quinazolin-4-one (CID 135894302) is 2-[amino-(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-[amino-(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The canonical SMILES for 2-[amino-(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-quinazolin-4-one is COc1ccc(C(N)c2nc3ccc(-c4cn[nH]c4C)cc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[amino-(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The InChIKey is AATRABILWFVXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-11-16(10-22-25-11)13-5-8-17-15(9-13)20(26)24-19(23-17)18(21)12-3-6-14(27-2)7-4-12/h3-10,18H,21H2,1-2H3,(H,22,25)(H,23,24,26).
What are the key properties of 2-[amino-(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-quinazolin-4-one?
2-[amino-(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-quinazolin-4-one has a molecular weight of 361.41 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 135894302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).