2-[(2,2-difluorocyclopropyl)methyl]pyrimidine-4-carboxylic acid

C9H8F2N2O2 — CID 165448962

IUPAC2-[(2,2-difluorocyclopropyl)methyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CC2CC2(F)F)n1
InChIInChI=1S/C9H8F2N2O2/c10-9(11)4-5(9)3-7-12-2-1-6(13-7)8(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKeySXTHMTSFLRTADH-UHFFFAOYSA-N
MW214.17 g/mol
LogP1.37
Rot. Bonds3

About 2-[(2,2-difluorocyclopropyl)methyl]pyrimidine-4-carboxylic acid

2-[(2,2-difluorocyclopropyl)methyl]pyrimidine-4-carboxylic acid (PubChem CID 165448962) has the molecular formula C9H8F2N2O2 and a molecular weight of 214.17 g/mol. Its IUPAC name is 2-[(2,2-difluorocyclopropyl)methyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2,2-difluorocyclopropyl)methyl]pyrimidine-4-carboxylic acid
PubChem CID165448962
Molecular FormulaC9H8F2N2O2
Molecular Weight214.17 g/mol
Exact Mass214.06
IUPAC Name2-[(2,2-difluorocyclopropyl)methyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CC2CC2(F)F)n1
InChIInChI=1S/C9H8F2N2O2/c10-9(11)4-5(9)3-7-12-2-1-6(13-7)8(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKeySXTHMTSFLRTADH-UHFFFAOYSA-N
XLogP1.37
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluorocyclopropyl)methyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(2,2-difluorocyclopropyl)methyl]pyrimidine-4-carboxylic acid (CID 165448962) is 2-[(2,2-difluorocyclopropyl)methyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(2,2-difluorocyclopropyl)methyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(2,2-difluorocyclopropyl)methyl]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(CC2CC2(F)F)n1.
What is the InChIKey of 2-[(2,2-difluorocyclopropyl)methyl]pyrimidine-4-carboxylic acid?
The InChIKey is SXTHMTSFLRTADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O2/c10-9(11)4-5(9)3-7-12-2-1-6(13-7)8(14)15/h1-2,5H,3-4H2,(H,14,15).
What are the key properties of 2-[(2,2-difluorocyclopropyl)methyl]pyrimidine-4-carboxylic acid?
2-[(2,2-difluorocyclopropyl)methyl]pyrimidine-4-carboxylic acid has a molecular weight of 214.17 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluorocyclopropyl)methyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 165448962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).