N-butan-2-yl-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

C21H25N3O3 — CID 3549654

IUPACN-butan-2-yl-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCC(C)NC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(C)c(C)c1
InChIInChI=1S/C21H25N3O3/c1-5-15(4)22-19(25)21(27)17-8-6-7-9-18(17)23-20(26)24(21)16-11-10-13(2)14(3)12-16/h6-12,15,27H,5H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyGYAHORKMZOAYEE-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.42
Rot. Bonds4

About N-butan-2-yl-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

N-butan-2-yl-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 3549654) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-butan-2-yl-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID3549654
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-butan-2-yl-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCC(C)NC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(C)c(C)c1
InChIInChI=1S/C21H25N3O3/c1-5-15(4)22-19(25)21(27)17-8-6-7-9-18(17)23-20(26)24(21)16-11-10-13(2)14(3)12-16/h6-12,15,27H,5H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyGYAHORKMZOAYEE-UHFFFAOYSA-N
XLogP3.42
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of N-butan-2-yl-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (CID 3549654) is N-butan-2-yl-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for N-butan-2-yl-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is CCC(C)NC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(C)c(C)c1.
What is the InChIKey of N-butan-2-yl-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is GYAHORKMZOAYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-5-15(4)22-19(25)21(27)17-8-6-7-9-18(17)23-20(26)24(21)16-11-10-13(2)14(3)12-16/h6-12,15,27H,5H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of N-butan-2-yl-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
N-butan-2-yl-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 3549654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).