methyl 2-(2,2-difluorocyclopropyl)pyrimidine-5-carboxylate

C9H8F2N2O2 — CID 178137593

IUPACmethyl 2-(2,2-difluorocyclopropyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C2CC2(F)F)nc1
InChIInChI=1S/C9H8F2N2O2/c1-15-8(14)5-3-12-7(13-4-5)6-2-9(6,10)11/h3-4,6H,2H2,1H3
InChIKeyAQMCBOSDAUUSRO-UHFFFAOYSA-N
MW214.17 g/mol
LogP1.39
Rot. Bonds2

About methyl 2-(2,2-difluorocyclopropyl)pyrimidine-5-carboxylate

methyl 2-(2,2-difluorocyclopropyl)pyrimidine-5-carboxylate (PubChem CID 178137593) has the molecular formula C9H8F2N2O2 and a molecular weight of 214.17 g/mol. Its IUPAC name is methyl 2-(2,2-difluorocyclopropyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,2-difluorocyclopropyl)pyrimidine-5-carboxylate
PubChem CID178137593
Molecular FormulaC9H8F2N2O2
Molecular Weight214.17 g/mol
Exact Mass214.06
IUPAC Namemethyl 2-(2,2-difluorocyclopropyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C2CC2(F)F)nc1
InChIInChI=1S/C9H8F2N2O2/c1-15-8(14)5-3-12-7(13-4-5)6-2-9(6,10)11/h3-4,6H,2H2,1H3
InChIKeyAQMCBOSDAUUSRO-UHFFFAOYSA-N
XLogP1.39
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-difluorocyclopropyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(2,2-difluorocyclopropyl)pyrimidine-5-carboxylate (CID 178137593) is methyl 2-(2,2-difluorocyclopropyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(2,2-difluorocyclopropyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(2,2-difluorocyclopropyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(C2CC2(F)F)nc1.
What is the InChIKey of methyl 2-(2,2-difluorocyclopropyl)pyrimidine-5-carboxylate?
The InChIKey is AQMCBOSDAUUSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O2/c1-15-8(14)5-3-12-7(13-4-5)6-2-9(6,10)11/h3-4,6H,2H2,1H3.
What are the key properties of methyl 2-(2,2-difluorocyclopropyl)pyrimidine-5-carboxylate?
methyl 2-(2,2-difluorocyclopropyl)pyrimidine-5-carboxylate has a molecular weight of 214.17 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-difluorocyclopropyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 178137593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).