4-(difluoromethyl)-2-(3,5-difluorophenyl)pyrimidine-5-carboxylic acid

C12H6F4N2O2 — CID 62890565

IUPAC4-(difluoromethyl)-2-(3,5-difluorophenyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2cc(F)cc(F)c2)nc1C(F)F
InChIInChI=1S/C12H6F4N2O2/c13-6-1-5(2-7(14)3-6)11-17-4-8(12(19)20)9(18-11)10(15)16/h1-4,10H,(H,19,20)
InChIKeyXMFSZMCQLAIELP-UHFFFAOYSA-N
MW286.18 g/mol
LogP3.06
Rot. Bonds3

About 4-(difluoromethyl)-2-(3,5-difluorophenyl)pyrimidine-5-carboxylic acid

4-(difluoromethyl)-2-(3,5-difluorophenyl)pyrimidine-5-carboxylic acid (PubChem CID 62890565) has the molecular formula C12H6F4N2O2 and a molecular weight of 286.18 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(3,5-difluorophenyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(3,5-difluorophenyl)pyrimidine-5-carboxylic acid
PubChem CID62890565
Molecular FormulaC12H6F4N2O2
Molecular Weight286.18 g/mol
Exact Mass286.04
IUPAC Name4-(difluoromethyl)-2-(3,5-difluorophenyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2cc(F)cc(F)c2)nc1C(F)F
InChIInChI=1S/C12H6F4N2O2/c13-6-1-5(2-7(14)3-6)11-17-4-8(12(19)20)9(18-11)10(15)16/h1-4,10H,(H,19,20)
InChIKeyXMFSZMCQLAIELP-UHFFFAOYSA-N
XLogP3.06
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.18
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(difluoromethyl)-2-pyridin-4-ylpyrimidine-5-carboxylic acid
CID 62891095
4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid
CID 65197670
4-(difluoromethyl)-2-(3-methoxyphenyl)pyrimidine-5-carboxylic acid
CID 62891615
2-(3-bromo-4-methoxyphenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid
CID 106951130
4-(difluoromethyl)-2-pyrimidin-4-ylpyrimidine-5-carboxylic acid
CID 63987726
4-(difluoromethyl)-2-(6-methoxypyrimidin-4-yl)pyrimidine-5-carboxylic acid
CID 102952603
ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate
CID 102973187
4-(difluoromethyl)-2-(methylamino)pyrimidine-5-carboxylic acid
CID 62892836
2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 82801577
2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 62388782
2-cyclobutyl-4-(difluoromethyl)pyrimidine-5-carboxylic acid
CID 64986088
2-(difluoromethyl)-6-fluoropyridine-3-carboxylic acid
CID 118815134

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(3,5-difluorophenyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-(3,5-difluorophenyl)pyrimidine-5-carboxylic acid (CID 62890565) is 4-(difluoromethyl)-2-(3,5-difluorophenyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-(3,5-difluorophenyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-(3,5-difluorophenyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(-c2cc(F)cc(F)c2)nc1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-2-(3,5-difluorophenyl)pyrimidine-5-carboxylic acid?
The InChIKey is XMFSZMCQLAIELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4N2O2/c13-6-1-5(2-7(14)3-6)11-17-4-8(12(19)20)9(18-11)10(15)16/h1-4,10H,(H,19,20).
What are the key properties of 4-(difluoromethyl)-2-(3,5-difluorophenyl)pyrimidine-5-carboxylic acid?
4-(difluoromethyl)-2-(3,5-difluorophenyl)pyrimidine-5-carboxylic acid has a molecular weight of 286.18 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(3,5-difluorophenyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 62890565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).