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

C19H17FN4O2 — CID 113194273

IUPAC4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)cc2)nc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C19H17FN4O2/c1-12-10-17(23-16-8-4-14(5-9-16)18(25)26)24-19(22-12)21-11-13-2-6-15(20)7-3-13/h2-10H,11H2,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyWDBYVXOIMIUEIJ-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.98
Rot. Bonds6

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

4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194273) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is 4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194273
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)cc2)nc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C19H17FN4O2/c1-12-10-17(23-16-8-4-14(5-9-16)18(25)26)24-19(22-12)21-11-13-2-6-15(20)7-3-13/h2-10H,11H2,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyWDBYVXOIMIUEIJ-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

N-[4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112917711
4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194295
4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918608
1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112916574
4-N-(3,4-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917730
4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917733
4-[[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194294
4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192877
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 108807948
4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193226
2-N-[(4-fluorophenyl)methyl]-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916340
1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]thiourea
CID 100565983

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194273) is 4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid is Cc1cc(Nc2ccc(C(=O)O)cc2)nc(NCc2ccc(F)cc2)n1.
What is the InChIKey of 4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is WDBYVXOIMIUEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-12-10-17(23-16-8-4-14(5-9-16)18(25)26)24-19(22-12)21-11-13-2-6-15(20)7-3-13/h2-10H,11H2,1H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
4-[[2-[(4-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 4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).