2-[(4-aminoindazol-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

C24H21N5O — CID 53348180

IUPAC2-[(4-aminoindazol-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(Cn2ncc3c(N)cccc32)nc2cccc(C)c2c1=O
InChIInChI=1S/C24H21N5O/c1-15-7-3-4-11-20(15)29-22(27-19-10-5-8-16(2)23(19)24(29)30)14-28-21-12-6-9-18(25)17(21)13-26-28/h3-13H,14,25H2,1-2H3
InChIKeyMXRITPJXEFSGJK-UHFFFAOYSA-N
MW395.47 g/mol
LogP3.98
Rot. Bonds3

About 2-[(4-aminoindazol-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

2-[(4-aminoindazol-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 53348180) has the molecular formula C24H21N5O and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-[(4-aminoindazol-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-aminoindazol-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
PubChem CID53348180
Molecular FormulaC24H21N5O
Molecular Weight395.47 g/mol
Exact Mass395.17
IUPAC Name2-[(4-aminoindazol-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(Cn2ncc3c(N)cccc32)nc2cccc(C)c2c1=O
InChIInChI=1S/C24H21N5O/c1-15-7-3-4-11-20(15)29-22(27-19-10-5-8-16(2)23(19)24(29)30)14-28-21-12-6-9-18(25)17(21)13-26-28/h3-13H,14,25H2,1-2H3
InChIKeyMXRITPJXEFSGJK-UHFFFAOYSA-N
XLogP3.98
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminoindazol-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(4-aminoindazol-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (CID 53348180) is 2-[(4-aminoindazol-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(4-aminoindazol-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(4-aminoindazol-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-n1c(Cn2ncc3c(N)cccc32)nc2cccc(C)c2c1=O.
What is the InChIKey of 2-[(4-aminoindazol-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is MXRITPJXEFSGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O/c1-15-7-3-4-11-20(15)29-22(27-19-10-5-8-16(2)23(19)24(29)30)14-28-21-12-6-9-18(25)17(21)13-26-28/h3-13H,14,25H2,1-2H3.
What are the key properties of 2-[(4-aminoindazol-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
2-[(4-aminoindazol-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 395.47 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminoindazol-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 53348180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).