N-[4-(dimethylcarbamoyl)-3-methylphenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide

C21H22N4O4 — CID 136527414

IUPACN-[4-(dimethylcarbamoyl)-3-methylphenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
SMILESCCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(C(=O)N(C)C)c(C)c3)ccc2c1=O
InChIInChI=1S/C21H22N4O4/c1-5-25-20(28)16-8-6-13(11-17(16)23-21(25)29)18(26)22-14-7-9-15(12(2)10-14)19(27)24(3)4/h6-11H,5H2,1-4H3,(H,22,26)(H,23,29)
InChIKeyXLGPIFMACROFTL-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.97
Rot. Bonds4

About N-[4-(dimethylcarbamoyl)-3-methylphenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide

N-[4-(dimethylcarbamoyl)-3-methylphenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide (PubChem CID 136527414) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[4-(dimethylcarbamoyl)-3-methylphenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylcarbamoyl)-3-methylphenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
PubChem CID136527414
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[4-(dimethylcarbamoyl)-3-methylphenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
SMILESCCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(C(=O)N(C)C)c(C)c3)ccc2c1=O
InChIInChI=1S/C21H22N4O4/c1-5-25-20(28)16-8-6-13(11-17(16)23-21(25)29)18(26)22-14-7-9-15(12(2)10-14)19(27)24(3)4/h6-11H,5H2,1-4H3,(H,22,26)(H,23,29)
InChIKeyXLGPIFMACROFTL-UHFFFAOYSA-N
XLogP1.97
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 936828
3-ethyl-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1H-quinazoline-7-carboxamide
CID 55810948
N-[3-(difluoromethoxy)phenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 55849337
N-[4-(cyanomethoxy)phenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 55813649
3-ethyl-2,4-dioxo-N-[3-(2,2,2-trifluoroethoxy)phenyl]-1H-quinazoline-7-carboxamide
CID 55851551
3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide
CID 55810946
methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468
3-ethyl-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24605772
3-ethyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 34377315
N-(5-chloro-2,4-dimethoxyphenyl)-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 55811394
3-ethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 55818543
3-ethyl-N-[(2R)-2-(ethylamino)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide;hydrochloride
CID 120650490

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylcarbamoyl)-3-methylphenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[4-(dimethylcarbamoyl)-3-methylphenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide (CID 136527414) is N-[4-(dimethylcarbamoyl)-3-methylphenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[4-(dimethylcarbamoyl)-3-methylphenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[4-(dimethylcarbamoyl)-3-methylphenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide is CCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(C(=O)N(C)C)c(C)c3)ccc2c1=O.
What is the InChIKey of N-[4-(dimethylcarbamoyl)-3-methylphenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide?
The InChIKey is XLGPIFMACROFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-5-25-20(28)16-8-6-13(11-17(16)23-21(25)29)18(26)22-14-7-9-15(12(2)10-14)19(27)24(3)4/h6-11H,5H2,1-4H3,(H,22,26)(H,23,29).
What are the key properties of N-[4-(dimethylcarbamoyl)-3-methylphenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide?
N-[4-(dimethylcarbamoyl)-3-methylphenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylcarbamoyl)-3-methylphenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 136527414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).