4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid

C25H19N3O3S — CID 155513345

IUPAC4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C25H19N3O3S/c29-22(19-8-6-18(7-9-19)17-4-2-1-3-5-17)16-32-25-26-15-14-23(28-25)27-21-12-10-20(11-13-21)24(30)31/h1-15H,16H2,(H,30,31)(H,26,27,28)
InChIKeySMLXCUULIBNDBT-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.56
Rot. Bonds8

About 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid

4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 155513345) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid
PubChem CID155513345
Molecular FormulaC25H19N3O3S
Molecular Weight441.51 g/mol
Exact Mass441.11
IUPAC Name4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C25H19N3O3S/c29-22(19-8-6-18(7-9-19)17-4-2-1-3-5-17)16-32-25-26-15-14-23(28-25)27-21-12-10-20(11-13-21)24(30)31/h1-15H,16H2,(H,30,31)(H,26,27,28)
InChIKeySMLXCUULIBNDBT-UHFFFAOYSA-N
XLogP5.56
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
2-({2-[(4-Carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 698343
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
4-({4-[(2-Fluorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587961
4-{[4-(Biphenyl-2-Ylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587962
4-[(4-{[2-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzoic Acid
CID 56587963
4-({4-[(2-Cyanophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587965
Bisanilinopyrimidine, 3j
CID 70702125
Bisanilinopyrimidine, 6m
CID 70702142
4-[[5-Fluoro-4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155510791
Ethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate
CID 155563388
4-((Pyrimidin-2-yl)amino)benzoic acid
CID 26343175

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid (CID 155513345) is 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1.
What is the InChIKey of 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is SMLXCUULIBNDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S/c29-22(19-8-6-18(7-9-19)17-4-2-1-3-5-17)16-32-25-26-15-14-23(28-25)27-21-12-10-20(11-13-21)24(30)31/h1-15H,16H2,(H,30,31)(H,26,27,28).
What are the key properties of 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid?
4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 441.51 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 155513345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).