5-bromo-4-chloro-N-(3,5-dimethylphenyl)pyrimidin-2-amine;5-bromo-2-(3,5-dimethylanilino)-1H-pyrimidin-6-one

C24H23Br2ClN6O — CID 157364188

IUPAC5-bromo-4-chloro-N-(3,5-dimethylphenyl)pyrimidin-2-amine;5-bromo-2-(3,5-dimethylanilino)-1H-pyrimidin-6-one
SMILESCc1cc(C)cc(Nc2ncc(Br)c(=O)[nH]2)c1.Cc1cc(C)cc(Nc2ncc(Br)c(Cl)n2)c1
InChIInChI=1S/C12H11BrClN3.C12H12BrN3O/c1-7-3-8(2)5-9(4-7)16-12-15-6-10(13)11(14)17-12;1-7-3-8(2)5-9(4-7)15-12-14-6-10(13)11(17)16-12/h3-6H,1-2H3,(H,15,16,17);3-6H,1-2H3,(H2,14,15,16,17)
InChIKeyBIZJSXOCAAPWMJ-UHFFFAOYSA-N
MW606.75 g/mol
LogP7.15
Rot. Bonds4

About 5-bromo-4-chloro-N-(3,5-dimethylphenyl)pyrimidin-2-amine;5-bromo-2-(3,5-dimethylanilino)-1H-pyrimidin-6-one

5-bromo-4-chloro-N-(3,5-dimethylphenyl)pyrimidin-2-amine;5-bromo-2-(3,5-dimethylanilino)-1H-pyrimidin-6-one (PubChem CID 157364188) has the molecular formula C24H23Br2ClN6O and a molecular weight of 606.75 g/mol. Its IUPAC name is 5-bromo-4-chloro-N-(3,5-dimethylphenyl)pyrimidin-2-amine;5-bromo-2-(3,5-dimethylanilino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-chloro-N-(3,5-dimethylphenyl)pyrimidin-2-amine;5-bromo-2-(3,5-dimethylanilino)-1H-pyrimidin-6-one
PubChem CID157364188
Molecular FormulaC24H23Br2ClN6O
Molecular Weight606.75 g/mol
Exact Mass604.00
IUPAC Name5-bromo-4-chloro-N-(3,5-dimethylphenyl)pyrimidin-2-amine;5-bromo-2-(3,5-dimethylanilino)-1H-pyrimidin-6-one
SMILESCc1cc(C)cc(Nc2ncc(Br)c(=O)[nH]2)c1.Cc1cc(C)cc(Nc2ncc(Br)c(Cl)n2)c1
InChIInChI=1S/C12H11BrClN3.C12H12BrN3O/c1-7-3-8(2)5-9(4-7)16-12-15-6-10(13)11(14)17-12;1-7-3-8(2)5-9(4-7)15-12-14-6-10(13)11(17)16-12/h3-6H,1-2H3,(H,15,16,17);3-6H,1-2H3,(H2,14,15,16,17)
InChIKeyBIZJSXOCAAPWMJ-UHFFFAOYSA-N
XLogP7.15
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.75
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-4-chloro-N-(3,5-dimethoxyphenyl)pyrimidin-2-amine
CID 59354245
5-bromo-4-chloro-N-(4-chloro-3-methylphenyl)pyrimidin-2-amine
CID 168509796
5-bromo-4-chloro-N-(3,4-dichlorophenyl)pyrimidin-2-amine
CID 168509794
5-bromo-4-chloro-N-(2-fluoro-5-methylphenyl)pyrimidin-2-amine
CID 59354536
5-bromo-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 63874390
5-bromo-4-chloro-2-(3,5-dimethylphenyl)pyrimidine
CID 66312284
5-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one
CID 71143055
N-(3,5-dimethylphenyl)-4,6-dimethyl-1,3,5-triazin-2-amine
CID 134173031
2-(3,5-dimethylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 665694
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 59757986
5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine
CID 70900722
ethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate
CID 17229204

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-N-(3,5-dimethylphenyl)pyrimidin-2-amine;5-bromo-2-(3,5-dimethylanilino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-chloro-N-(3,5-dimethylphenyl)pyrimidin-2-amine;5-bromo-2-(3,5-dimethylanilino)-1H-pyrimidin-6-one (CID 157364188) is 5-bromo-4-chloro-N-(3,5-dimethylphenyl)pyrimidin-2-amine;5-bromo-2-(3,5-dimethylanilino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-chloro-N-(3,5-dimethylphenyl)pyrimidin-2-amine;5-bromo-2-(3,5-dimethylanilino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-chloro-N-(3,5-dimethylphenyl)pyrimidin-2-amine;5-bromo-2-(3,5-dimethylanilino)-1H-pyrimidin-6-one is Cc1cc(C)cc(Nc2ncc(Br)c(=O)[nH]2)c1.Cc1cc(C)cc(Nc2ncc(Br)c(Cl)n2)c1.
What is the InChIKey of 5-bromo-4-chloro-N-(3,5-dimethylphenyl)pyrimidin-2-amine;5-bromo-2-(3,5-dimethylanilino)-1H-pyrimidin-6-one?
The InChIKey is BIZJSXOCAAPWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3.C12H12BrN3O/c1-7-3-8(2)5-9(4-7)16-12-15-6-10(13)11(14)17-12;1-7-3-8(2)5-9(4-7)15-12-14-6-10(13)11(17)16-12/h3-6H,1-2H3,(H,15,16,17);3-6H,1-2H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-4-chloro-N-(3,5-dimethylphenyl)pyrimidin-2-amine;5-bromo-2-(3,5-dimethylanilino)-1H-pyrimidin-6-one?
5-bromo-4-chloro-N-(3,5-dimethylphenyl)pyrimidin-2-amine;5-bromo-2-(3,5-dimethylanilino)-1H-pyrimidin-6-one has a molecular weight of 606.75 g/mol, XLogP of 7.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-N-(3,5-dimethylphenyl)pyrimidin-2-amine;5-bromo-2-(3,5-dimethylanilino)-1H-pyrimidin-6-one is sourced from PubChem (CID 157364188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).