1,4,5,6-tetrahydropyrimidine;1,3,5-trimethyl-4,6-dimethylidenecyclohexene;hydrochloride

C15H25ClN2 — CID 173491849

IUPAC1,4,5,6-tetrahydropyrimidine;1,3,5-trimethyl-4,6-dimethylidenecyclohexene;hydrochloride
SMILESC1=NCCCN1.C=C1C(C)=CC(C)C(=C)C1C.Cl
InChIInChI=1S/C11H16.C4H8N2.ClH/c1-7-6-8(2)10(4)11(5)9(7)3;1-2-5-4-6-3-1;/h6-7,11H,3-4H2,1-2,5H3;4H,1-3H2,(H,5,6);1H
InChIKeyLDBGQWUXIZFAFC-UHFFFAOYSA-N
MW268.83 g/mol
LogP3.76
Rot. Bonds

About 1,4,5,6-tetrahydropyrimidine;1,3,5-trimethyl-4,6-dimethylidenecyclohexene;hydrochloride

1,4,5,6-tetrahydropyrimidine;1,3,5-trimethyl-4,6-dimethylidenecyclohexene;hydrochloride (PubChem CID 173491849) has the molecular formula C15H25ClN2 and a molecular weight of 268.83 g/mol. Its IUPAC name is 1,4,5,6-tetrahydropyrimidine;1,3,5-trimethyl-4,6-dimethylidenecyclohexene;hydrochloride.

Molecular Properties

Compound Name1,4,5,6-tetrahydropyrimidine;1,3,5-trimethyl-4,6-dimethylidenecyclohexene;hydrochloride
PubChem CID173491849
Molecular FormulaC15H25ClN2
Molecular Weight268.83 g/mol
Exact Mass268.17
IUPAC Name1,4,5,6-tetrahydropyrimidine;1,3,5-trimethyl-4,6-dimethylidenecyclohexene;hydrochloride
SMILESC1=NCCCN1.C=C1C(C)=CC(C)C(=C)C1C.Cl
InChIInChI=1S/C11H16.C4H8N2.ClH/c1-7-6-8(2)10(4)11(5)9(7)3;1-2-5-4-6-3-1;/h6-7,11H,3-4H2,1-2,5H3;4H,1-3H2,(H,5,6);1H
InChIKeyLDBGQWUXIZFAFC-UHFFFAOYSA-N
XLogP3.76
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.83
LogP ≤ 53.76
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 1,4,5,6-tetrahydropyrimidine;1,3,5-trimethyl-4,6-dimethylidenecyclohexene;hydrochloride?
The IUPAC name of 1,4,5,6-tetrahydropyrimidine;1,3,5-trimethyl-4,6-dimethylidenecyclohexene;hydrochloride (CID 173491849) is 1,4,5,6-tetrahydropyrimidine;1,3,5-trimethyl-4,6-dimethylidenecyclohexene;hydrochloride.
What is the SMILES notation for 1,4,5,6-tetrahydropyrimidine;1,3,5-trimethyl-4,6-dimethylidenecyclohexene;hydrochloride?
The canonical SMILES for 1,4,5,6-tetrahydropyrimidine;1,3,5-trimethyl-4,6-dimethylidenecyclohexene;hydrochloride is C1=NCCCN1.C=C1C(C)=CC(C)C(=C)C1C.Cl.
What is the InChIKey of 1,4,5,6-tetrahydropyrimidine;1,3,5-trimethyl-4,6-dimethylidenecyclohexene;hydrochloride?
The InChIKey is LDBGQWUXIZFAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C4H8N2.ClH/c1-7-6-8(2)10(4)11(5)9(7)3;1-2-5-4-6-3-1;/h6-7,11H,3-4H2,1-2,5H3;4H,1-3H2,(H,5,6);1H.
What are the key properties of 1,4,5,6-tetrahydropyrimidine;1,3,5-trimethyl-4,6-dimethylidenecyclohexene;hydrochloride?
1,4,5,6-tetrahydropyrimidine;1,3,5-trimethyl-4,6-dimethylidenecyclohexene;hydrochloride has a molecular weight of 268.83 g/mol, XLogP of 3.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6-tetrahydropyrimidine;1,3,5-trimethyl-4,6-dimethylidenecyclohexene;hydrochloride is sourced from PubChem (CID 173491849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).