ethyl 4-(4-chloro-2-methylpyrimidin-5-yl)cyclohexane-1-carboxylate

C14H19ClN2O2 — CID 90182159

IUPACethyl 4-(4-chloro-2-methylpyrimidin-5-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2cnc(C)nc2Cl)CC1
InChIInChI=1S/C14H19ClN2O2/c1-3-19-14(18)11-6-4-10(5-7-11)12-8-16-9(2)17-13(12)15/h8,10-11H,3-7H2,1-2H3
InChIKeyXZULBAXCDPNCQA-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.28
Rot. Bonds3

About ethyl 4-(4-chloro-2-methylpyrimidin-5-yl)cyclohexane-1-carboxylate

ethyl 4-(4-chloro-2-methylpyrimidin-5-yl)cyclohexane-1-carboxylate (PubChem CID 90182159) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is ethyl 4-(4-chloro-2-methylpyrimidin-5-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-2-methylpyrimidin-5-yl)cyclohexane-1-carboxylate
PubChem CID90182159
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Nameethyl 4-(4-chloro-2-methylpyrimidin-5-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2cnc(C)nc2Cl)CC1
InChIInChI=1S/C14H19ClN2O2/c1-3-19-14(18)11-6-4-10(5-7-11)12-8-16-9(2)17-13(12)15/h8,10-11H,3-7H2,1-2H3
InChIKeyXZULBAXCDPNCQA-UHFFFAOYSA-N
XLogP3.28
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-2-methylpyrimidin-5-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(4-chloro-2-methylpyrimidin-5-yl)cyclohexane-1-carboxylate (CID 90182159) is ethyl 4-(4-chloro-2-methylpyrimidin-5-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-chloro-2-methylpyrimidin-5-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(4-chloro-2-methylpyrimidin-5-yl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2cnc(C)nc2Cl)CC1.
What is the InChIKey of ethyl 4-(4-chloro-2-methylpyrimidin-5-yl)cyclohexane-1-carboxylate?
The InChIKey is XZULBAXCDPNCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-3-19-14(18)11-6-4-10(5-7-11)12-8-16-9(2)17-13(12)15/h8,10-11H,3-7H2,1-2H3.
What are the key properties of ethyl 4-(4-chloro-2-methylpyrimidin-5-yl)cyclohexane-1-carboxylate?
ethyl 4-(4-chloro-2-methylpyrimidin-5-yl)cyclohexane-1-carboxylate has a molecular weight of 282.77 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-2-methylpyrimidin-5-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 90182159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).