(2-methyl-1,4,5,6-tetrahydropyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate;hydrochloride

C18H31ClN2O2 — CID 22155889

IUPAC(2-methyl-1,4,5,6-tetrahydropyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate;hydrochloride
SMILESCC1=NCC(OC(=O)C2(C3CCCCC3)CCCCC2)CN1.Cl
InChIInChI=1S/C18H30N2O2.ClH/c1-14-19-12-16(13-20-14)22-17(21)18(10-6-3-7-11-18)15-8-4-2-5-9-15;/h15-16H,2-13H2,1H3,(H,19,20);1H
InChIKeyVJFYEMUPRRHIOA-UHFFFAOYSA-N
MW342.91 g/mol
LogP3.87
Rot. Bonds3

About (2-methyl-1,4,5,6-tetrahydropyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate;hydrochloride

(2-methyl-1,4,5,6-tetrahydropyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate;hydrochloride (PubChem CID 22155889) has the molecular formula C18H31ClN2O2 and a molecular weight of 342.91 g/mol. Its IUPAC name is (2-methyl-1,4,5,6-tetrahydropyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name(2-methyl-1,4,5,6-tetrahydropyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate;hydrochloride
PubChem CID22155889
Molecular FormulaC18H31ClN2O2
Molecular Weight342.91 g/mol
Exact Mass342.21
IUPAC Name(2-methyl-1,4,5,6-tetrahydropyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate;hydrochloride
SMILESCC1=NCC(OC(=O)C2(C3CCCCC3)CCCCC2)CN1.Cl
InChIInChI=1S/C18H30N2O2.ClH/c1-14-19-12-16(13-20-14)22-17(21)18(10-6-3-7-11-18)15-8-4-2-5-9-15;/h15-16H,2-13H2,1H3,(H,19,20);1H
InChIKeyVJFYEMUPRRHIOA-UHFFFAOYSA-N
XLogP3.87
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.91
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,4,5,6-tetrahydropyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of (2-methyl-1,4,5,6-tetrahydropyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate;hydrochloride (CID 22155889) is (2-methyl-1,4,5,6-tetrahydropyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for (2-methyl-1,4,5,6-tetrahydropyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for (2-methyl-1,4,5,6-tetrahydropyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate;hydrochloride is CC1=NCC(OC(=O)C2(C3CCCCC3)CCCCC2)CN1.Cl.
What is the InChIKey of (2-methyl-1,4,5,6-tetrahydropyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate;hydrochloride?
The InChIKey is VJFYEMUPRRHIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2.ClH/c1-14-19-12-16(13-20-14)22-17(21)18(10-6-3-7-11-18)15-8-4-2-5-9-15;/h15-16H,2-13H2,1H3,(H,19,20);1H.
What are the key properties of (2-methyl-1,4,5,6-tetrahydropyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate;hydrochloride?
(2-methyl-1,4,5,6-tetrahydropyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate;hydrochloride has a molecular weight of 342.91 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,4,5,6-tetrahydropyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 22155889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).