2-(cyclohexen-1-ylmethyl)-1,4,5,6-tetrahydropyrimidine

C11H18N2 — CID 89096039

IUPAC2-(cyclohexen-1-ylmethyl)-1,4,5,6-tetrahydropyrimidine
SMILESC1=C(CC2=NCCCN2)CCCC1
InChIInChI=1S/C11H18N2/c1-2-5-10(6-3-1)9-11-12-7-4-8-13-11/h5H,1-4,6-9H2,(H,12,13)
InChIKeyLFZCOYRWMKSMSL-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.27
Rot. Bonds2

About 2-(cyclohexen-1-ylmethyl)-1,4,5,6-tetrahydropyrimidine

2-(cyclohexen-1-ylmethyl)-1,4,5,6-tetrahydropyrimidine (PubChem CID 89096039) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 2-(cyclohexen-1-ylmethyl)-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-(cyclohexen-1-ylmethyl)-1,4,5,6-tetrahydropyrimidine
PubChem CID89096039
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name2-(cyclohexen-1-ylmethyl)-1,4,5,6-tetrahydropyrimidine
SMILESC1=C(CC2=NCCCN2)CCCC1
InChIInChI=1S/C11H18N2/c1-2-5-10(6-3-1)9-11-12-7-4-8-13-11/h5H,1-4,6-9H2,(H,12,13)
InChIKeyLFZCOYRWMKSMSL-UHFFFAOYSA-N
XLogP2.27
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-ylmethyl)-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-(cyclohexen-1-ylmethyl)-1,4,5,6-tetrahydropyrimidine (CID 89096039) is 2-(cyclohexen-1-ylmethyl)-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-(cyclohexen-1-ylmethyl)-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-(cyclohexen-1-ylmethyl)-1,4,5,6-tetrahydropyrimidine is C1=C(CC2=NCCCN2)CCCC1.
What is the InChIKey of 2-(cyclohexen-1-ylmethyl)-1,4,5,6-tetrahydropyrimidine?
The InChIKey is LFZCOYRWMKSMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-2-5-10(6-3-1)9-11-12-7-4-8-13-11/h5H,1-4,6-9H2,(H,12,13).
What are the key properties of 2-(cyclohexen-1-ylmethyl)-1,4,5,6-tetrahydropyrimidine?
2-(cyclohexen-1-ylmethyl)-1,4,5,6-tetrahydropyrimidine has a molecular weight of 178.28 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-ylmethyl)-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 89096039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).