N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide

C16H17BrN4O3S — CID 71865418

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C16H17BrN4O3S/c1-8-6-10(17)4-5-11(8)20-12(22)7-18-14(23)13-9(2)19-16(24)21-15(13)25-3/h4-6H,7H2,1-3H3,(H,18,23)(H,20,22)(H,19,21,24)
InChIKeyGDQQJBHXFNDAOU-UHFFFAOYSA-N
MW425.31 g/mol
LogP2.24
Rot. Bonds5

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 71865418) has the molecular formula C16H17BrN4O3S and a molecular weight of 425.31 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
PubChem CID71865418
Molecular FormulaC16H17BrN4O3S
Molecular Weight425.31 g/mol
Exact Mass424.02
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C16H17BrN4O3S/c1-8-6-10(17)4-5-11(8)20-12(22)7-18-14(23)13-9(2)19-16(24)21-15(13)25-3/h4-6H,7H2,1-3H3,(H,18,23)(H,20,22)(H,19,21,24)
InChIKeyGDQQJBHXFNDAOU-UHFFFAOYSA-N
XLogP2.24
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,4,6-trimethylbenzamide
CID 112761213
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide
CID 18160466
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,4,5-trichloropyridine-2-carboxamide
CID 16548195
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylbenzamide
CID 27781463
3-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]pyrazine-2-carboxamide
CID 18135661
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 27781334
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597422
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 26070999
N-(4-bromo-2-methylphenyl)-2-piperidin-4-ylacetamide
CID 54910115
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 31305423
2-benzamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]benzamide
CID 26549746
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide (CID 71865418) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide is CSc1nc(=O)[nH]c(C)c1C(=O)NCC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is GDQQJBHXFNDAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3S/c1-8-6-10(17)4-5-11(8)20-12(22)7-18-14(23)13-9(2)19-16(24)21-15(13)25-3/h4-6H,7H2,1-3H3,(H,18,23)(H,20,22)(H,19,21,24).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 425.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 71865418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).