N-[4-(4-bromophenyl)sulfanylphenyl]-2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide

C21H18BrN3O2S — CID 135889141

IUPACN-[4-(4-bromophenyl)sulfanylphenyl]-2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1nc(C2CC2)[nH]c(=O)c1C(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H18BrN3O2S/c1-12-18(21(27)25-19(23-12)13-2-3-13)20(26)24-15-6-10-17(11-7-15)28-16-8-4-14(22)5-9-16/h4-11,13H,2-3H2,1H3,(H,24,26)(H,23,25,27)
InChIKeyPJULSPSJRMZKIU-UHFFFAOYSA-N
MW456.37 g/mol
LogP5.12
Rot. Bonds5

About N-[4-(4-bromophenyl)sulfanylphenyl]-2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide

N-[4-(4-bromophenyl)sulfanylphenyl]-2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 135889141) has the molecular formula C21H18BrN3O2S and a molecular weight of 456.37 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)sulfanylphenyl]-2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)sulfanylphenyl]-2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID135889141
Molecular FormulaC21H18BrN3O2S
Molecular Weight456.37 g/mol
Exact Mass455.03
IUPAC NameN-[4-(4-bromophenyl)sulfanylphenyl]-2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1nc(C2CC2)[nH]c(=O)c1C(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H18BrN3O2S/c1-12-18(21(27)25-19(23-12)13-2-3-13)20(26)24-15-6-10-17(11-7-15)28-16-8-4-14(22)5-9-16/h4-11,13H,2-3H2,1H3,(H,24,26)(H,23,25,27)
InChIKeyPJULSPSJRMZKIU-UHFFFAOYSA-N
XLogP5.12
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.37
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-N'-(2-ethylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carbohydrazide
CID 167782683
N-[4-(4-bromophenyl)sulfanylphenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 18274326
N-[4-(4-bromophenyl)sulfanylphenyl]pyridine-4-carboxamide
CID 18270594
2,4-dimethyl-6-oxo-N-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carboxamide
CID 136890119
N-[4-(dimethylamino)phenyl]-2,4-dimethyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136669948
2-cyclopropyl-N-(3,3-difluoro-2-hydroxypropyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136790792
2-cyclopropyl-N-(1-hydroxy-3-methylpentan-3-yl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136757372
2-cyclopropyl-N-(1-hydroxy-3-methoxypropan-2-yl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136870584
N-(4-bromophenyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 770330
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 23099559
N-(4-bromophenyl)-5-ethyl-3-methyl-1,2-oxazole-4-carboxamide
CID 112760658
6-hydroxy-N-(4-methylsulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 123458521

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)sulfanylphenyl]-2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[4-(4-bromophenyl)sulfanylphenyl]-2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide (CID 135889141) is N-[4-(4-bromophenyl)sulfanylphenyl]-2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-(4-bromophenyl)sulfanylphenyl]-2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-(4-bromophenyl)sulfanylphenyl]-2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide is Cc1nc(C2CC2)[nH]c(=O)c1C(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)sulfanylphenyl]-2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is PJULSPSJRMZKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O2S/c1-12-18(21(27)25-19(23-12)13-2-3-13)20(26)24-15-6-10-17(11-7-15)28-16-8-4-14(22)5-9-16/h4-11,13H,2-3H2,1H3,(H,24,26)(H,23,25,27).
What are the key properties of N-[4-(4-bromophenyl)sulfanylphenyl]-2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
N-[4-(4-bromophenyl)sulfanylphenyl]-2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 456.37 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)sulfanylphenyl]-2-cyclopropyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 135889141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).