methyl 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylate

C12H14F2N2O3 — CID 114216396

IUPACmethyl 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C2CCCC(F)(F)C2)[nH]c1=O
InChIInChI=1S/C12H14F2N2O3/c1-19-11(18)8-6-15-9(16-10(8)17)7-3-2-4-12(13,14)5-7/h6-7H,2-5H2,1H3,(H,15,16,17)
InChIKeyWJUFTLIAAYQEBY-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.85
Rot. Bonds2

About methyl 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylate

methyl 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 114216396) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is methyl 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID114216396
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Namemethyl 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C2CCCC(F)(F)C2)[nH]c1=O
InChIInChI=1S/C12H14F2N2O3/c1-19-11(18)8-6-15-9(16-10(8)17)7-3-2-4-12(13,14)5-7/h6-7H,2-5H2,1H3,(H,15,16,17)
InChIKeyWJUFTLIAAYQEBY-UHFFFAOYSA-N
XLogP1.85
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylate (CID 114216396) is methyl 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylate is COC(=O)c1cnc(C2CCCC(F)(F)C2)[nH]c1=O.
What is the InChIKey of methyl 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is WJUFTLIAAYQEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-19-11(18)8-6-15-9(16-10(8)17)7-3-2-4-12(13,14)5-7/h6-7H,2-5H2,1H3,(H,15,16,17).
What are the key properties of methyl 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylate?
methyl 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 272.25 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 114216396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).