5-bromo-2-chloro-N-cyclohexyl-N-phenylpyrimidin-4-amine

C16H17BrClN3 — CID 58299589

IUPAC5-bromo-2-chloro-N-cyclohexyl-N-phenylpyrimidin-4-amine
SMILESClc1ncc(Br)c(N(c2ccccc2)C2CCCCC2)n1
InChIInChI=1S/C16H17BrClN3/c17-14-11-19-16(18)20-15(14)21(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,11,13H,2,5-6,9-10H2
InChIKeyMQBPHTNPNADQMQ-UHFFFAOYSA-N
MW366.69 g/mol
LogP5.36
Rot. Bonds3

About 5-bromo-2-chloro-N-cyclohexyl-N-phenylpyrimidin-4-amine

5-bromo-2-chloro-N-cyclohexyl-N-phenylpyrimidin-4-amine (PubChem CID 58299589) has the molecular formula C16H17BrClN3 and a molecular weight of 366.69 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-cyclohexyl-N-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-chloro-N-cyclohexyl-N-phenylpyrimidin-4-amine
PubChem CID58299589
Molecular FormulaC16H17BrClN3
Molecular Weight366.69 g/mol
Exact Mass365.03
IUPAC Name5-bromo-2-chloro-N-cyclohexyl-N-phenylpyrimidin-4-amine
SMILESClc1ncc(Br)c(N(c2ccccc2)C2CCCCC2)n1
InChIInChI=1S/C16H17BrClN3/c17-14-11-19-16(18)20-15(14)21(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,11,13H,2,5-6,9-10H2
InChIKeyMQBPHTNPNADQMQ-UHFFFAOYSA-N
XLogP5.36
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.69
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-cyclohexyl-N-phenylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-chloro-N-cyclohexyl-N-phenylpyrimidin-4-amine (CID 58299589) is 5-bromo-2-chloro-N-cyclohexyl-N-phenylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-chloro-N-cyclohexyl-N-phenylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-chloro-N-cyclohexyl-N-phenylpyrimidin-4-amine is Clc1ncc(Br)c(N(c2ccccc2)C2CCCCC2)n1.
What is the InChIKey of 5-bromo-2-chloro-N-cyclohexyl-N-phenylpyrimidin-4-amine?
The InChIKey is MQBPHTNPNADQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN3/c17-14-11-19-16(18)20-15(14)21(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,11,13H,2,5-6,9-10H2.
What are the key properties of 5-bromo-2-chloro-N-cyclohexyl-N-phenylpyrimidin-4-amine?
5-bromo-2-chloro-N-cyclohexyl-N-phenylpyrimidin-4-amine has a molecular weight of 366.69 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-cyclohexyl-N-phenylpyrimidin-4-amine is sourced from PubChem (CID 58299589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).