3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid

C19H15F3N4O2 — CID 113193482

IUPAC3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(F)(F)F)cc2)cc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C19H15F3N4O2/c1-11-23-16(25-14-7-5-13(6-8-14)19(20,21)22)10-17(24-11)26-15-4-2-3-12(9-15)18(27)28/h2-10H,1H3,(H,27,28)(H2,23,24,25,26)
InChIKeySHBUQZMSAHFJHV-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.99
Rot. Bonds5

About 3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid

3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193482) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is 3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193482
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(F)(F)F)cc2)cc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C19H15F3N4O2/c1-11-23-16(25-14-7-5-13(6-8-14)19(20,21)22)10-17(24-11)26-15-4-2-3-12(9-15)18(27)28/h2-10H,1H3,(H,27,28)(H2,23,24,25,26)
InChIKeySHBUQZMSAHFJHV-UHFFFAOYSA-N
XLogP4.99
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193456
3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193459
4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193335
3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193366
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193381
6-hydrazinyl-2-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 80919814
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840
2-methyl-6-N-(3-methylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112877048
4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193283
3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193390
1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905570
3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193379

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid (CID 113193482) is 3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid is Cc1nc(Nc2ccc(C(F)(F)F)cc2)cc(Nc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is SHBUQZMSAHFJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c1-11-23-16(25-14-7-5-13(6-8-14)19(20,21)22)10-17(24-11)26-15-4-2-3-12(9-15)18(27)28/h2-10H,1H3,(H,27,28)(H2,23,24,25,26).
What are the key properties of 3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid?
3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 388.35 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).