2-[(2,5-dimethylphenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C25H29N5O3 — CID 50775185

IUPAC2-[(2,5-dimethylphenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCc1ccc(C)c(Cn2nc3n(C(C)C)c(=O)c4ccc(C(=O)NC(C)C)cc4n3c2=O)c1
InChIInChI=1S/C25H29N5O3/c1-14(2)26-22(31)18-9-10-20-21(12-18)30-24(29(15(3)4)23(20)32)27-28(25(30)33)13-19-11-16(5)7-8-17(19)6/h7-12,14-15H,13H2,1-6H3,(H,26,31)
InChIKeyZETZQRGDQKBAPN-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.20
Rot. Bonds5

About 2-[(2,5-dimethylphenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

2-[(2,5-dimethylphenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50775185) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID50775185
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name2-[(2,5-dimethylphenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCc1ccc(C)c(Cn2nc3n(C(C)C)c(=O)c4ccc(C(=O)NC(C)C)cc4n3c2=O)c1
InChIInChI=1S/C25H29N5O3/c1-14(2)26-22(31)18-9-10-20-21(12-18)30-24(29(15(3)4)23(20)32)27-28(25(30)33)13-19-11-16(5)7-8-17(19)6/h7-12,14-15H,13H2,1-6H3,(H,26,31)
InChIKeyZETZQRGDQKBAPN-UHFFFAOYSA-N
XLogP3.20
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2,5-dimethylphenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide with MolForge

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Related Compounds

2-[(2-methylphenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775089
2-[(2-chlorophenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775090
1,5-dioxo-2-phenacyl-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775359
N-cyclohexyl-1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774981
2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775116
2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,5-dioxo-N-propan-2-yl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774857
N-butan-2-yl-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775212
N-[(2S)-butan-2-yl]-2-[(2-chloro-6-fluorophenyl)methyl]-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 30849328
N-cyclohexyl-2-[2-(cyclohexylamino)-2-oxoethyl]-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774879
N-butan-2-yl-4-methyl-2-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775204
2-[2-(tert-butylamino)-2-oxoethyl]-N-cyclopentyl-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774852
N-cyclopentyl-2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774823

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of 2-[(2,5-dimethylphenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50775185) is 2-[(2,5-dimethylphenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is Cc1ccc(C)c(Cn2nc3n(C(C)C)c(=O)c4ccc(C(=O)NC(C)C)cc4n3c2=O)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is ZETZQRGDQKBAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-14(2)26-22(31)18-9-10-20-21(12-18)30-24(29(15(3)4)23(20)32)27-28(25(30)33)13-19-11-16(5)7-8-17(19)6/h7-12,14-15H,13H2,1-6H3,(H,26,31).
What are the key properties of 2-[(2,5-dimethylphenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
2-[(2,5-dimethylphenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50775185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).