3-[[2-[(2-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid

C19H17FN4O2 — CID 113194431

IUPAC3-[[2-[(2-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2cccc(C(=O)O)c2)nc(NCc2ccccc2F)n1
InChIInChI=1S/C19H17FN4O2/c1-12-9-17(23-15-7-4-6-13(10-15)18(25)26)24-19(22-12)21-11-14-5-2-3-8-16(14)20/h2-10H,11H2,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyOUWXTGXONOCWSC-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.98
Rot. Bonds6

About 3-[[2-[(2-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid

3-[[2-[(2-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194431) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is 3-[[2-[(2-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(2-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194431
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name3-[[2-[(2-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2cccc(C(=O)O)c2)nc(NCc2ccccc2F)n1
InChIInChI=1S/C19H17FN4O2/c1-12-9-17(23-15-7-4-6-13(10-15)18(25)26)24-19(22-12)21-11-14-5-2-3-8-16(14)20/h2-10H,11H2,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyOUWXTGXONOCWSC-UHFFFAOYSA-N
XLogP3.98
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113194427
4-N-(3-chloro-4-methylphenyl)-2-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917412
4-N-(3,4-dichlorophenyl)-2-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917453
3-[[2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194424
2-N-[(2-fluorophenyl)methyl]-4-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112917419
3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194538
3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194488
3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194511
6-methyl-2-N-[(2-methylphenyl)methyl]-4-N-phenylpyrimidine-2,4-diamine
CID 112915976
2-N-[(2-fluorophenyl)methyl]-6-methyl-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 112917401
N-[3-[[2-(benzylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112915733
2-N-(3,5-dimethylphenyl)-4-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917253

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[2-[(2-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194431) is 3-[[2-[(2-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[(2-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[(2-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid is Cc1cc(Nc2cccc(C(=O)O)c2)nc(NCc2ccccc2F)n1.
What is the InChIKey of 3-[[2-[(2-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is OUWXTGXONOCWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-12-9-17(23-15-7-4-6-13(10-15)18(25)26)24-19(22-12)21-11-14-5-2-3-8-16(14)20/h2-10H,11H2,1H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 3-[[2-[(2-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
3-[[2-[(2-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 352.37 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).