ethyl 4-(2-methylpyrimidin-4-yl)cyclohexane-1-carboxylate

C14H20N2O2 — CID 58484998

IUPACethyl 4-(2-methylpyrimidin-4-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2ccnc(C)n2)CC1
InChIInChI=1S/C14H20N2O2/c1-3-18-14(17)12-6-4-11(5-7-12)13-8-9-15-10(2)16-13/h8-9,11-12H,3-7H2,1-2H3
InChIKeyFLDGJQKINDKZMG-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.62
Rot. Bonds3

About ethyl 4-(2-methylpyrimidin-4-yl)cyclohexane-1-carboxylate

ethyl 4-(2-methylpyrimidin-4-yl)cyclohexane-1-carboxylate (PubChem CID 58484998) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl 4-(2-methylpyrimidin-4-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methylpyrimidin-4-yl)cyclohexane-1-carboxylate
PubChem CID58484998
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl 4-(2-methylpyrimidin-4-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2ccnc(C)n2)CC1
InChIInChI=1S/C14H20N2O2/c1-3-18-14(17)12-6-4-11(5-7-12)13-8-9-15-10(2)16-13/h8-9,11-12H,3-7H2,1-2H3
InChIKeyFLDGJQKINDKZMG-UHFFFAOYSA-N
XLogP2.62
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylpyrimidin-4-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(2-methylpyrimidin-4-yl)cyclohexane-1-carboxylate (CID 58484998) is ethyl 4-(2-methylpyrimidin-4-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-methylpyrimidin-4-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(2-methylpyrimidin-4-yl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2ccnc(C)n2)CC1.
What is the InChIKey of ethyl 4-(2-methylpyrimidin-4-yl)cyclohexane-1-carboxylate?
The InChIKey is FLDGJQKINDKZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-18-14(17)12-6-4-11(5-7-12)13-8-9-15-10(2)16-13/h8-9,11-12H,3-7H2,1-2H3.
What are the key properties of ethyl 4-(2-methylpyrimidin-4-yl)cyclohexane-1-carboxylate?
ethyl 4-(2-methylpyrimidin-4-yl)cyclohexane-1-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylpyrimidin-4-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58484998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).