(2-methylpyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate

C18H26N2O2 — CID 22155880

IUPAC(2-methylpyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate
SMILESCc1ncc(OC(=O)C2(C3CCCCC3)CCCCC2)cn1
InChIInChI=1S/C18H26N2O2/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/h12-13,15H,2-11H2,1H3
InChIKeyHHJDQGGPNCDHDP-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.22
Rot. Bonds3

About (2-methylpyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate

(2-methylpyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate (PubChem CID 22155880) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (2-methylpyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-methylpyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate
PubChem CID22155880
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(2-methylpyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate
SMILESCc1ncc(OC(=O)C2(C3CCCCC3)CCCCC2)cn1
InChIInChI=1S/C18H26N2O2/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/h12-13,15H,2-11H2,1H3
InChIKeyHHJDQGGPNCDHDP-UHFFFAOYSA-N
XLogP4.22
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methylpyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate?
The IUPAC name of (2-methylpyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate (CID 22155880) is (2-methylpyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate.
What is the SMILES notation for (2-methylpyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate?
The canonical SMILES for (2-methylpyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate is Cc1ncc(OC(=O)C2(C3CCCCC3)CCCCC2)cn1.
What is the InChIKey of (2-methylpyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate?
The InChIKey is HHJDQGGPNCDHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/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/h12-13,15H,2-11H2,1H3.
What are the key properties of (2-methylpyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate?
(2-methylpyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrimidin-5-yl) 1-cyclohexylcyclohexane-1-carboxylate is sourced from PubChem (CID 22155880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).