ethyl 4-(2-methoxypyrimidin-5-yl)cyclohex-3-ene-1-carboxylate

C14H18N2O3 — CID 163374279

IUPACethyl 4-(2-methoxypyrimidin-5-yl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2cnc(OC)nc2)CC1
InChIInChI=1S/C14H18N2O3/c1-3-19-13(17)11-6-4-10(5-7-11)12-8-15-14(18-2)16-9-12/h4,8-9,11H,3,5-7H2,1-2H3
InChIKeyWSSAMDNOUQAGKT-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.23
Rot. Bonds4

About ethyl 4-(2-methoxypyrimidin-5-yl)cyclohex-3-ene-1-carboxylate

ethyl 4-(2-methoxypyrimidin-5-yl)cyclohex-3-ene-1-carboxylate (PubChem CID 163374279) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 4-(2-methoxypyrimidin-5-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methoxypyrimidin-5-yl)cyclohex-3-ene-1-carboxylate
PubChem CID163374279
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nameethyl 4-(2-methoxypyrimidin-5-yl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2cnc(OC)nc2)CC1
InChIInChI=1S/C14H18N2O3/c1-3-19-13(17)11-6-4-10(5-7-11)12-8-15-14(18-2)16-9-12/h4,8-9,11H,3,5-7H2,1-2H3
InChIKeyWSSAMDNOUQAGKT-UHFFFAOYSA-N
XLogP2.23
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methoxypyrimidin-5-yl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(2-methoxypyrimidin-5-yl)cyclohex-3-ene-1-carboxylate (CID 163374279) is ethyl 4-(2-methoxypyrimidin-5-yl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-methoxypyrimidin-5-yl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(2-methoxypyrimidin-5-yl)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(c2cnc(OC)nc2)CC1.
What is the InChIKey of ethyl 4-(2-methoxypyrimidin-5-yl)cyclohex-3-ene-1-carboxylate?
The InChIKey is WSSAMDNOUQAGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-19-13(17)11-6-4-10(5-7-11)12-8-15-14(18-2)16-9-12/h4,8-9,11H,3,5-7H2,1-2H3.
What are the key properties of ethyl 4-(2-methoxypyrimidin-5-yl)cyclohex-3-ene-1-carboxylate?
ethyl 4-(2-methoxypyrimidin-5-yl)cyclohex-3-ene-1-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methoxypyrimidin-5-yl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 163374279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).