2-chloro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,4,5,6-tetrahydropyrimidine

C16H23ClFN3 — CID 167216833

IUPAC2-chloro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,4,5,6-tetrahydropyrimidine
SMILESCC1CC(C2NCCC=C2C2CCN=C(Cl)N2)C=CC1F
InChIInChI=1S/C16H23ClFN3/c1-10-9-11(4-5-13(10)18)15-12(3-2-7-19-15)14-6-8-20-16(17)21-14/h3-5,10-11,13-15,19H,2,6-9H2,1H3,(H,20,21)
InChIKeyCBCLJZFJEGDCSQ-UHFFFAOYSA-N
MW311.83 g/mol
LogP2.78
Rot. Bonds2

About 2-chloro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,4,5,6-tetrahydropyrimidine

2-chloro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 167216833) has the molecular formula C16H23ClFN3 and a molecular weight of 311.83 g/mol. Its IUPAC name is 2-chloro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-chloro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,4,5,6-tetrahydropyrimidine
PubChem CID167216833
Molecular FormulaC16H23ClFN3
Molecular Weight311.83 g/mol
Exact Mass311.16
IUPAC Name2-chloro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,4,5,6-tetrahydropyrimidine
SMILESCC1CC(C2NCCC=C2C2CCN=C(Cl)N2)C=CC1F
InChIInChI=1S/C16H23ClFN3/c1-10-9-11(4-5-13(10)18)15-12(3-2-7-19-15)14-6-8-20-16(17)21-14/h3-5,10-11,13-15,19H,2,6-9H2,1H3,(H,20,21)
InChIKeyCBCLJZFJEGDCSQ-UHFFFAOYSA-N
XLogP2.78
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-chloro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,4,5,6-tetrahydropyrimidine (CID 167216833) is 2-chloro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-chloro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-chloro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,4,5,6-tetrahydropyrimidine is CC1CC(C2NCCC=C2C2CCN=C(Cl)N2)C=CC1F.
What is the InChIKey of 2-chloro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is CBCLJZFJEGDCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN3/c1-10-9-11(4-5-13(10)18)15-12(3-2-7-19-15)14-6-8-20-16(17)21-14/h3-5,10-11,13-15,19H,2,6-9H2,1H3,(H,20,21).
What are the key properties of 2-chloro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,4,5,6-tetrahydropyrimidine?
2-chloro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 311.83 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 167216833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).