5-bromo-4-N-cyclopentyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine

C14H19BrN6 — CID 53468668

IUPAC5-bromo-4-N-cyclopentyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine
SMILESCc1cc(C)n(-c2nc(N)c(Br)c(NC3CCCC3)n2)n1
InChIInChI=1S/C14H19BrN6/c1-8-7-9(2)21(20-8)14-18-12(16)11(15)13(19-14)17-10-5-3-4-6-10/h7,10H,3-6H2,1-2H3,(H3,16,17,18,19)
InChIKeyATWJYHULXSEXML-UHFFFAOYSA-N
MW351.25 g/mol
LogP2.98
Rot. Bonds3

About 5-bromo-4-N-cyclopentyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine

5-bromo-4-N-cyclopentyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine (PubChem CID 53468668) has the molecular formula C14H19BrN6 and a molecular weight of 351.25 g/mol. Its IUPAC name is 5-bromo-4-N-cyclopentyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-4-N-cyclopentyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine
PubChem CID53468668
Molecular FormulaC14H19BrN6
Molecular Weight351.25 g/mol
Exact Mass350.09
IUPAC Name5-bromo-4-N-cyclopentyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine
SMILESCc1cc(C)n(-c2nc(N)c(Br)c(NC3CCCC3)n2)n1
InChIInChI=1S/C14H19BrN6/c1-8-7-9(2)21(20-8)14-18-12(16)11(15)13(19-14)17-10-5-3-4-6-10/h7,10H,3-6H2,1-2H3,(H3,16,17,18,19)
InChIKeyATWJYHULXSEXML-UHFFFAOYSA-N
XLogP2.98
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-cyclopentyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-4-N-cyclopentyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine (CID 53468668) is 5-bromo-4-N-cyclopentyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-4-N-cyclopentyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-4-N-cyclopentyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine is Cc1cc(C)n(-c2nc(N)c(Br)c(NC3CCCC3)n2)n1.
What is the InChIKey of 5-bromo-4-N-cyclopentyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine?
The InChIKey is ATWJYHULXSEXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN6/c1-8-7-9(2)21(20-8)14-18-12(16)11(15)13(19-14)17-10-5-3-4-6-10/h7,10H,3-6H2,1-2H3,(H3,16,17,18,19).
What are the key properties of 5-bromo-4-N-cyclopentyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine?
5-bromo-4-N-cyclopentyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine has a molecular weight of 351.25 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-cyclopentyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 53468668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).