4-(2,5-difluoro-4-methoxyphenyl)pyrimidine-2-carboxylic acid

C12H8F2N2O3 — CID 116899779

IUPAC4-(2,5-difluoro-4-methoxyphenyl)pyrimidine-2-carboxylic acid
SMILESCOc1cc(F)c(-c2ccnc(C(=O)O)n2)cc1F
InChIInChI=1S/C12H8F2N2O3/c1-19-10-5-7(13)6(4-8(10)14)9-2-3-15-11(16-9)12(17)18/h2-5H,1H3,(H,17,18)
InChIKeyJXJWQHJBICXRSM-UHFFFAOYSA-N
MW266.20 g/mol
LogP2.13
Rot. Bonds3

About 4-(2,5-difluoro-4-methoxyphenyl)pyrimidine-2-carboxylic acid

4-(2,5-difluoro-4-methoxyphenyl)pyrimidine-2-carboxylic acid (PubChem CID 116899779) has the molecular formula C12H8F2N2O3 and a molecular weight of 266.20 g/mol. Its IUPAC name is 4-(2,5-difluoro-4-methoxyphenyl)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,5-difluoro-4-methoxyphenyl)pyrimidine-2-carboxylic acid
PubChem CID116899779
Molecular FormulaC12H8F2N2O3
Molecular Weight266.20 g/mol
Exact Mass266.05
IUPAC Name4-(2,5-difluoro-4-methoxyphenyl)pyrimidine-2-carboxylic acid
SMILESCOc1cc(F)c(-c2ccnc(C(=O)O)n2)cc1F
InChIInChI=1S/C12H8F2N2O3/c1-19-10-5-7(13)6(4-8(10)14)9-2-3-15-11(16-9)12(17)18/h2-5H,1H3,(H,17,18)
InChIKeyJXJWQHJBICXRSM-UHFFFAOYSA-N
XLogP2.13
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluoro-4-methoxyphenyl)pyrimidine-2-carboxylic acid?
The IUPAC name of 4-(2,5-difluoro-4-methoxyphenyl)pyrimidine-2-carboxylic acid (CID 116899779) is 4-(2,5-difluoro-4-methoxyphenyl)pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-(2,5-difluoro-4-methoxyphenyl)pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-(2,5-difluoro-4-methoxyphenyl)pyrimidine-2-carboxylic acid is COc1cc(F)c(-c2ccnc(C(=O)O)n2)cc1F.
What is the InChIKey of 4-(2,5-difluoro-4-methoxyphenyl)pyrimidine-2-carboxylic acid?
The InChIKey is JXJWQHJBICXRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O3/c1-19-10-5-7(13)6(4-8(10)14)9-2-3-15-11(16-9)12(17)18/h2-5H,1H3,(H,17,18).
What are the key properties of 4-(2,5-difluoro-4-methoxyphenyl)pyrimidine-2-carboxylic acid?
4-(2,5-difluoro-4-methoxyphenyl)pyrimidine-2-carboxylic acid has a molecular weight of 266.20 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluoro-4-methoxyphenyl)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 116899779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).