(2-methylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate

C13H18N2O2 — CID 129014494

IUPAC(2-methylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate
SMILESCc1ncc(OC(=O)C2CCC(C)CC2)cn1
InChIInChI=1S/C13H18N2O2/c1-9-3-5-11(6-4-9)13(16)17-12-7-14-10(2)15-8-12/h7-9,11H,3-6H2,1-2H3
InChIKeyMPLNCLPQADZVGS-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.52
Rot. Bonds2

About (2-methylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate

(2-methylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate (PubChem CID 129014494) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (2-methylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-methylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate
PubChem CID129014494
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(2-methylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate
SMILESCc1ncc(OC(=O)C2CCC(C)CC2)cn1
InChIInChI=1S/C13H18N2O2/c1-9-3-5-11(6-4-9)13(16)17-12-7-14-10(2)15-8-12/h7-9,11H,3-6H2,1-2H3
InChIKeyMPLNCLPQADZVGS-UHFFFAOYSA-N
XLogP2.52
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.52
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) 4-methylcyclohexane-1-carboxylate?
The IUPAC name of (2-methylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate (CID 129014494) is (2-methylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for (2-methylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for (2-methylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate is Cc1ncc(OC(=O)C2CCC(C)CC2)cn1.
What is the InChIKey of (2-methylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate?
The InChIKey is MPLNCLPQADZVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-3-5-11(6-4-9)13(16)17-12-7-14-10(2)15-8-12/h7-9,11H,3-6H2,1-2H3.
What are the key properties of (2-methylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate?
(2-methylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate has a molecular weight of 234.30 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 129014494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).