5-bromo-2-N-(3-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C16H14BrClN6 — CID 59757961

IUPAC5-bromo-2-N-(3-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESClc1cccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIInChI=1S/C16H14BrClN6/c17-12-8-19-16(20-11-3-1-2-10(18)6-11)22-15(12)21-14-7-13(23-24-14)9-4-5-9/h1-3,6-9H,4-5H2,(H3,19,20,21,22,23,24)
InChIKeyZVZRXFYOOMOQPD-UHFFFAOYSA-N
MW405.69 g/mol
LogP4.98
Rot. Bonds5

About 5-bromo-2-N-(3-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-bromo-2-N-(3-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 59757961) has the molecular formula C16H14BrClN6 and a molecular weight of 405.69 g/mol. Its IUPAC name is 5-bromo-2-N-(3-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-(3-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID59757961
Molecular FormulaC16H14BrClN6
Molecular Weight405.69 g/mol
Exact Mass404.02
IUPAC Name5-bromo-2-N-(3-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESClc1cccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIInChI=1S/C16H14BrClN6/c17-12-8-19-16(20-11-3-1-2-10(18)6-11)22-15(12)21-14-7-13(23-24-14)9-4-5-9/h1-3,6-9H,4-5H2,(H3,19,20,21,22,23,24)
InChIKeyZVZRXFYOOMOQPD-UHFFFAOYSA-N
XLogP4.98
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.69
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-(3-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-(3-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 59757961) is 5-bromo-2-N-(3-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-(3-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-(3-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Clc1cccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1.
What is the InChIKey of 5-bromo-2-N-(3-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is ZVZRXFYOOMOQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN6/c17-12-8-19-16(20-11-3-1-2-10(18)6-11)22-15(12)21-14-7-13(23-24-14)9-4-5-9/h1-3,6-9H,4-5H2,(H3,19,20,21,22,23,24).
What are the key properties of 5-bromo-2-N-(3-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-bromo-2-N-(3-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 405.69 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-(3-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59757961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).