4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid

C12H10FN3O2 — CID 115148840

IUPAC4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid
SMILESCc1cc(Nc2ncncc2C(=O)O)ccc1F
InChIInChI=1S/C12H10FN3O2/c1-7-4-8(2-3-10(7)13)16-11-9(12(17)18)5-14-6-15-11/h2-6H,1H3,(H,17,18)(H,14,15,16)
InChIKeyVOFPNJLZJWWBTD-UHFFFAOYSA-N
MW247.23 g/mol
LogP2.37
Rot. Bonds3

About 4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid

4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid (PubChem CID 115148840) has the molecular formula C12H10FN3O2 and a molecular weight of 247.23 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid
PubChem CID115148840
Molecular FormulaC12H10FN3O2
Molecular Weight247.23 g/mol
Exact Mass247.08
IUPAC Name4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid
SMILESCc1cc(Nc2ncncc2C(=O)O)ccc1F
InChIInChI=1S/C12H10FN3O2/c1-7-4-8(2-3-10(7)13)16-11-9(12(17)18)5-14-6-15-11/h2-6H,1H3,(H,17,18)(H,14,15,16)
InChIKeyVOFPNJLZJWWBTD-UHFFFAOYSA-N
XLogP2.37
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluoro-3-methylanilino)pyridine-3-carboxylic acid
CID 62812366
4-(3-chloroanilino)pyrimidine-5-carboxylic acid
CID 28906082
4-(2,5-difluoroanilino)pyrimidine-5-carboxylic acid
CID 115148846
5-amino-6-(4-fluoro-3-methylanilino)pyridine-3-carboxylic acid
CID 81439977
4-(2-fluoroanilino)pyrimidine-5-carboxylic acid
CID 28906049
6-(4-fluoro-3-methylanilino)pyridazine-3-carboxylic acid
CID 62812713
4-(2-bromo-4-fluoroanilino)pyrimidine-5-carboxylic acid
CID 114214052
2-methyl-4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 63617886
4-(3,4-difluoroanilino)-2-methylbenzoic acid
CID 113399992
4-(hydroxyamino)pyrimidine-5-carboxylic acid
CID 127018723
6-N-ethyl-4-N-(4-fluoro-3-methylphenyl)-5-methylpyrimidine-4,6-diamine
CID 80824692
2-fluoro-4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]benzoic acid
CID 107793250

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid (CID 115148840) is 4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid is Cc1cc(Nc2ncncc2C(=O)O)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid?
The InChIKey is VOFPNJLZJWWBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2/c1-7-4-8(2-3-10(7)13)16-11-9(12(17)18)5-14-6-15-11/h2-6H,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid?
4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid has a molecular weight of 247.23 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 115148840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).