5-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxylic acid

C17H19FN4O2 — CID 23512593

IUPAC5-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxylic acid
SMILESCc1cc(F)ccc1-c1cnc(N2CCN(C)CC2)nc1C(=O)O
InChIInChI=1S/C17H19FN4O2/c1-11-9-12(18)3-4-13(11)14-10-19-17(20-15(14)16(23)24)22-7-5-21(2)6-8-22/h3-4,9-10H,5-8H2,1-2H3,(H,23,24)
InChIKeyZBIOUFJQZHLIMY-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.04
Rot. Bonds3

About 5-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxylic acid

5-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxylic acid (PubChem CID 23512593) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 5-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxylic acid
PubChem CID23512593
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name5-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxylic acid
SMILESCc1cc(F)ccc1-c1cnc(N2CCN(C)CC2)nc1C(=O)O
InChIInChI=1S/C17H19FN4O2/c1-11-9-12(18)3-4-13(11)14-10-19-17(20-15(14)16(23)24)22-7-5-21(2)6-8-22/h3-4,9-10H,5-8H2,1-2H3,(H,23,24)
InChIKeyZBIOUFJQZHLIMY-UHFFFAOYSA-N
XLogP2.04
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-fluorophenyl)piperazin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
CID 46345558
2-[2-(dimethylamino)ethylamino]-5-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid
CID 23512572
5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid
CID 106512106
5-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)-4-pyridin-4-ylpyrimidine
CID 23000436
N-(4-fluoro-2-methylphenyl)-4-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 20959635
N-(2,4-dimethylphenyl)-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 46345549
N-(2-fluorophenyl)-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 46345531
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide;hydrochloride
CID 18403358
6-fluoro-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 53016826
N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 90887212
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,4-difluorobenzamide
CID 122357088
4-methyl-6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 102545588

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxylic acid (CID 23512593) is 5-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxylic acid is Cc1cc(F)ccc1-c1cnc(N2CCN(C)CC2)nc1C(=O)O.
What is the InChIKey of 5-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxylic acid?
The InChIKey is ZBIOUFJQZHLIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2/c1-11-9-12(18)3-4-13(11)14-10-19-17(20-15(14)16(23)24)22-7-5-21(2)6-8-22/h3-4,9-10H,5-8H2,1-2H3,(H,23,24).
What are the key properties of 5-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxylic acid?
5-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxylic acid has a molecular weight of 330.36 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 23512593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).