N-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide

C17H14BrN3O3S — CID 121026219

IUPACN-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESCc1cc(NC(=O)c2c[nH]c(=O)n(Cc3cccs3)c2=O)ccc1Br
InChIInChI=1S/C17H14BrN3O3S/c1-10-7-11(4-5-14(10)18)20-15(22)13-8-19-17(24)21(16(13)23)9-12-3-2-6-25-12/h2-8H,9H2,1H3,(H,19,24)(H,20,22)
InChIKeyACNDGTFIGKNRHS-UHFFFAOYSA-N
MW420.29 g/mol
LogP2.97
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide

N-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 121026219) has the molecular formula C17H14BrN3O3S and a molecular weight of 420.29 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
PubChem CID121026219
Molecular FormulaC17H14BrN3O3S
Molecular Weight420.29 g/mol
Exact Mass418.99
IUPAC NameN-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESCc1cc(NC(=O)c2c[nH]c(=O)n(Cc3cccs3)c2=O)ccc1Br
InChIInChI=1S/C17H14BrN3O3S/c1-10-7-11(4-5-14(10)18)20-15(22)13-8-19-17(24)21(16(13)23)9-12-3-2-6-25-12/h2-8H,9H2,1H3,(H,19,24)(H,20,22)
InChIKeyACNDGTFIGKNRHS-UHFFFAOYSA-N
XLogP2.97
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026084
2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 121026082
N-(3-methyl-1,2-oxazol-5-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 71778401
N-(3-nitrophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026039
N-(5-methyl-1H-pyrazol-3-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026277
N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026295
2,4-dioxo-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026253
N-(2-fluorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026025
N-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026068
methyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate
CID 121026269
N-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026131
N-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025987

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (CID 121026219) is N-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is Cc1cc(NC(=O)c2c[nH]c(=O)n(Cc3cccs3)c2=O)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is ACNDGTFIGKNRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3S/c1-10-7-11(4-5-14(10)18)20-15(22)13-8-19-17(24)21(16(13)23)9-12-3-2-6-25-12/h2-8H,9H2,1H3,(H,19,24)(H,20,22).
What are the key properties of N-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
N-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 420.29 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).