6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C16H16BrClN6 — CID 67167175

IUPAC6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N)nc(-c3cc(C)c(Br)cc3C)c2Cl)n[nH]1
InChIInChI=1S/C16H16BrClN6/c1-7-5-11(17)8(2)4-10(7)14-13(18)15(22-16(19)21-14)20-12-6-9(3)23-24-12/h4-6H,1-3H3,(H4,19,20,21,22,23,24)
InChIKeyUFOSRRROKPISMU-UHFFFAOYSA-N
MW407.70 g/mol
LogP4.53
Rot. Bonds3

About 6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 67167175) has the molecular formula C16H16BrClN6 and a molecular weight of 407.70 g/mol. Its IUPAC name is 6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID67167175
Molecular FormulaC16H16BrClN6
Molecular Weight407.70 g/mol
Exact Mass406.03
IUPAC Name6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N)nc(-c3cc(C)c(Br)cc3C)c2Cl)n[nH]1
InChIInChI=1S/C16H16BrClN6/c1-7-5-11(17)8(2)4-10(7)14-13(18)15(22-16(19)21-14)20-12-6-9(3)23-24-12/h4-6H,1-3H3,(H4,19,20,21,22,23,24)
InChIKeyUFOSRRROKPISMU-UHFFFAOYSA-N
XLogP4.53
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.70
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 67167175) is 6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(N)nc(-c3cc(C)c(Br)cc3C)c2Cl)n[nH]1.
What is the InChIKey of 6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is UFOSRRROKPISMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN6/c1-7-5-11(17)8(2)4-10(7)14-13(18)15(22-16(19)21-14)20-12-6-9(3)23-24-12/h4-6H,1-3H3,(H4,19,20,21,22,23,24).
What are the key properties of 6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 407.70 g/mol, XLogP of 4.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2,5-dimethylphenyl)-5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67167175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).