2-chloro-6-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-1,4,5,6-tetrahydropyrimidine

C16H27ClFN3 — CID 118448074

IUPAC2-chloro-6-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-1,4,5,6-tetrahydropyrimidine
SMILESCC1CC(C2NCCCC2C2CCN=C(Cl)N2)CCC1F
InChIInChI=1S/C16H27ClFN3/c1-10-9-11(4-5-13(10)18)15-12(3-2-7-19-15)14-6-8-20-16(17)21-14/h10-15,19H,2-9H2,1H3,(H,20,21)
InChIKeyZPJYHMCPWGIETR-UHFFFAOYSA-N
MW315.86 g/mol
LogP3.09
Rot. Bonds2

About 2-chloro-6-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-1,4,5,6-tetrahydropyrimidine

2-chloro-6-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 118448074) has the molecular formula C16H27ClFN3 and a molecular weight of 315.86 g/mol. Its IUPAC name is 2-chloro-6-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-chloro-6-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-1,4,5,6-tetrahydropyrimidine
PubChem CID118448074
Molecular FormulaC16H27ClFN3
Molecular Weight315.86 g/mol
Exact Mass315.19
IUPAC Name2-chloro-6-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-1,4,5,6-tetrahydropyrimidine
SMILESCC1CC(C2NCCCC2C2CCN=C(Cl)N2)CCC1F
InChIInChI=1S/C16H27ClFN3/c1-10-9-11(4-5-13(10)18)15-12(3-2-7-19-15)14-6-8-20-16(17)21-14/h10-15,19H,2-9H2,1H3,(H,20,21)
InChIKeyZPJYHMCPWGIETR-UHFFFAOYSA-N
XLogP3.09
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.86
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-chloro-6-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-1,4,5,6-tetrahydropyrimidine (CID 118448074) is 2-chloro-6-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-chloro-6-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-chloro-6-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-1,4,5,6-tetrahydropyrimidine is CC1CC(C2NCCCC2C2CCN=C(Cl)N2)CCC1F.
What is the InChIKey of 2-chloro-6-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is ZPJYHMCPWGIETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClFN3/c1-10-9-11(4-5-13(10)18)15-12(3-2-7-19-15)14-6-8-20-16(17)21-14/h10-15,19H,2-9H2,1H3,(H,20,21).
What are the key properties of 2-chloro-6-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-1,4,5,6-tetrahydropyrimidine?
2-chloro-6-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 315.86 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 118448074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).