ethyl 2-cyclohexyl-6-oxo-1H-pyrimidine-5-carboxylate

C13H18N2O3 — CID 62022469

IUPACethyl 2-cyclohexyl-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2CCCCC2)[nH]c1=O
InChIInChI=1S/C13H18N2O3/c1-2-18-13(17)10-8-14-11(15-12(10)16)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3,(H,14,15,16)
InChIKeyCIISVPPHVRHTTJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.99
Rot. Bonds3

About ethyl 2-cyclohexyl-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-cyclohexyl-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 62022469) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl 2-cyclohexyl-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyclohexyl-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID62022469
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethyl 2-cyclohexyl-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2CCCCC2)[nH]c1=O
InChIInChI=1S/C13H18N2O3/c1-2-18-13(17)10-8-14-11(15-12(10)16)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3,(H,14,15,16)
InChIKeyCIISVPPHVRHTTJ-UHFFFAOYSA-N
XLogP1.99
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclohexyl-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-cyclohexyl-6-oxo-1H-pyrimidine-5-carboxylate (CID 62022469) is ethyl 2-cyclohexyl-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-cyclohexyl-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-cyclohexyl-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C2CCCCC2)[nH]c1=O.
What is the InChIKey of ethyl 2-cyclohexyl-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is CIISVPPHVRHTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-18-13(17)10-8-14-11(15-12(10)16)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3,(H,14,15,16).
What are the key properties of ethyl 2-cyclohexyl-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-cyclohexyl-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohexyl-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 62022469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).