5-bromo-4-(2-cyclohexylethylamino)pyrimidine-2-carbonitrile

C13H17BrN4 — CID 69374006

IUPAC5-bromo-4-(2-cyclohexylethylamino)pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(Br)c(NCCC2CCCCC2)n1
InChIInChI=1S/C13H17BrN4/c14-11-9-17-12(8-15)18-13(11)16-7-6-10-4-2-1-3-5-10/h9-10H,1-7H2,(H,16,17,18)
InChIKeyLUDGVGFGVCZGGO-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.49
Rot. Bonds4

About 5-bromo-4-(2-cyclohexylethylamino)pyrimidine-2-carbonitrile

5-bromo-4-(2-cyclohexylethylamino)pyrimidine-2-carbonitrile (PubChem CID 69374006) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 5-bromo-4-(2-cyclohexylethylamino)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-bromo-4-(2-cyclohexylethylamino)pyrimidine-2-carbonitrile
PubChem CID69374006
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name5-bromo-4-(2-cyclohexylethylamino)pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(Br)c(NCCC2CCCCC2)n1
InChIInChI=1S/C13H17BrN4/c14-11-9-17-12(8-15)18-13(11)16-7-6-10-4-2-1-3-5-10/h9-10H,1-7H2,(H,16,17,18)
InChIKeyLUDGVGFGVCZGGO-UHFFFAOYSA-N
XLogP3.49
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-cyclohexylethylamino)pyrimidine-2-carbonitrile?
The IUPAC name of 5-bromo-4-(2-cyclohexylethylamino)pyrimidine-2-carbonitrile (CID 69374006) is 5-bromo-4-(2-cyclohexylethylamino)pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-bromo-4-(2-cyclohexylethylamino)pyrimidine-2-carbonitrile?
The canonical SMILES for 5-bromo-4-(2-cyclohexylethylamino)pyrimidine-2-carbonitrile is N#Cc1ncc(Br)c(NCCC2CCCCC2)n1.
What is the InChIKey of 5-bromo-4-(2-cyclohexylethylamino)pyrimidine-2-carbonitrile?
The InChIKey is LUDGVGFGVCZGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c14-11-9-17-12(8-15)18-13(11)16-7-6-10-4-2-1-3-5-10/h9-10H,1-7H2,(H,16,17,18).
What are the key properties of 5-bromo-4-(2-cyclohexylethylamino)pyrimidine-2-carbonitrile?
5-bromo-4-(2-cyclohexylethylamino)pyrimidine-2-carbonitrile has a molecular weight of 309.21 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-cyclohexylethylamino)pyrimidine-2-carbonitrile is sourced from PubChem (CID 69374006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).