2-chloro-4,6-di(cyclohex-2-en-1-yl)-1,4,5,6-tetrahydropyrimidine

C16H23ClN2 — CID 163457536

IUPAC2-chloro-4,6-di(cyclohex-2-en-1-yl)-1,4,5,6-tetrahydropyrimidine
SMILESClC1=NC(C2C=CCCC2)CC(C2C=CCCC2)N1
InChIInChI=1S/C16H23ClN2/c17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h3,5,7,9,12-15H,1-2,4,6,8,10-11H2,(H,18,19)
InChIKeyBLTCBHXAUBRGIJ-UHFFFAOYSA-N
MW278.83 g/mol
LogP4.02
Rot. Bonds2

About 2-chloro-4,6-di(cyclohex-2-en-1-yl)-1,4,5,6-tetrahydropyrimidine

2-chloro-4,6-di(cyclohex-2-en-1-yl)-1,4,5,6-tetrahydropyrimidine (PubChem CID 163457536) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 2-chloro-4,6-di(cyclohex-2-en-1-yl)-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-chloro-4,6-di(cyclohex-2-en-1-yl)-1,4,5,6-tetrahydropyrimidine
PubChem CID163457536
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name2-chloro-4,6-di(cyclohex-2-en-1-yl)-1,4,5,6-tetrahydropyrimidine
SMILESClC1=NC(C2C=CCCC2)CC(C2C=CCCC2)N1
InChIInChI=1S/C16H23ClN2/c17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h3,5,7,9,12-15H,1-2,4,6,8,10-11H2,(H,18,19)
InChIKeyBLTCBHXAUBRGIJ-UHFFFAOYSA-N
XLogP4.02
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]propyl]carbamimidoyl chloride
CID 139453636
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
Ethane;6-[(3-ethylcyclohex-2-en-1-yl)methyl]-1,4,5,6-tetrahydropyrimidine
CID 142171926
6-[(3-Ethylcyclohex-2-en-1-yl)methyl]-1,4,5,6-tetrahydropyrimidine
CID 142171927
10-Cyclodec-2-en-1-yl-1,4,5,6,7,8,9,10-octahydro-1,3,7-triazecine
CID 173268153

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-di(cyclohex-2-en-1-yl)-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-chloro-4,6-di(cyclohex-2-en-1-yl)-1,4,5,6-tetrahydropyrimidine (CID 163457536) is 2-chloro-4,6-di(cyclohex-2-en-1-yl)-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-chloro-4,6-di(cyclohex-2-en-1-yl)-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-chloro-4,6-di(cyclohex-2-en-1-yl)-1,4,5,6-tetrahydropyrimidine is ClC1=NC(C2C=CCCC2)CC(C2C=CCCC2)N1.
What is the InChIKey of 2-chloro-4,6-di(cyclohex-2-en-1-yl)-1,4,5,6-tetrahydropyrimidine?
The InChIKey is BLTCBHXAUBRGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2/c17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h3,5,7,9,12-15H,1-2,4,6,8,10-11H2,(H,18,19).
What are the key properties of 2-chloro-4,6-di(cyclohex-2-en-1-yl)-1,4,5,6-tetrahydropyrimidine?
2-chloro-4,6-di(cyclohex-2-en-1-yl)-1,4,5,6-tetrahydropyrimidine has a molecular weight of 278.83 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-di(cyclohex-2-en-1-yl)-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 163457536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).