5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid

C42H35F3N6O4 — CID 159870207

IUPAC5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
SMILESCc1ccccc1-c1ncc(Nc2ccc(C3CC3)cc2C(=O)O)cn1.O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2C(F)(F)F)nc1
InChIInChI=1S/C21H16F3N3O2.C21H19N3O2/c22-21(23,24)17-4-2-1-3-15(17)19-25-10-14(11-26-19)27-18-8-7-13(12-5-6-12)9-16(18)20(28)29;1-13-4-2-3-5-17(13)20-22-11-16(12-23-20)24-19-9-8-15(14-6-7-14)10-18(19)21(25)26/h1-4,7-12,27H,5-6H2,(H,28,29);2-5,8-12,14,24H,6-7H2,1H3,(H,25,26)
InChIKeyNSGBUJGYWFYOPC-UHFFFAOYSA-N
MW744.77 g/mol
LogP10.25
Rot. Bonds10

About 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid

5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid (PubChem CID 159870207) has the molecular formula C42H35F3N6O4 and a molecular weight of 744.77 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
PubChem CID159870207
Molecular FormulaC42H35F3N6O4
Molecular Weight744.77 g/mol
Exact Mass744.27
IUPAC Name5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
SMILESCc1ccccc1-c1ncc(Nc2ccc(C3CC3)cc2C(=O)O)cn1.O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2C(F)(F)F)nc1
InChIInChI=1S/C21H16F3N3O2.C21H19N3O2/c22-21(23,24)17-4-2-1-3-15(17)19-25-10-14(11-26-19)27-18-8-7-13(12-5-6-12)9-16(18)20(28)29;1-13-4-2-3-5-17(13)20-22-11-16(12-23-20)24-19-9-8-15(14-6-7-14)10-18(19)21(25)26/h1-4,7-12,27H,5-6H2,(H,28,29);2-5,8-12,14,24H,6-7H2,1H3,(H,25,26)
InChIKeyNSGBUJGYWFYOPC-UHFFFAOYSA-N
XLogP10.25
TPSA150.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.77
LogP ≤ 510.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-{[2-(Phenylamino)pyrimidin-4-yl]amino}naphthalene-2-carboxylic acid
CID 23647267
5-Cyclopropyl-2-[(2-phenylpyrimidin-5-yl)amino]benzoic acid
CID 25186171
5-Cyclopropyl-2-(2-(2-cyclopropylphenyl)pyrimidin-5-ylamino)benzoic acid
CID 25186719
5-Cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
CID 46909501
5-Cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoic acid
CID 56966984
2-(2-(2-Chlorophenyl)pyrimidin-5-ylamino)-5-cyclopropylbenzoic acid
CID 56968470
5-Cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid
CID 57479011
5-Cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid
CID 57479012
5-Cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
CID 67395094
2-Amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73295315
5-Cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid
CID 135909458
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;4-phenyl-2-pyrimidin-2-ylpyrimidine-5-carboxylic acid
CID 21712354

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid?
The IUPAC name of 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid (CID 159870207) is 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid?
The canonical SMILES for 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid is Cc1ccccc1-c1ncc(Nc2ccc(C3CC3)cc2C(=O)O)cn1.O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2C(F)(F)F)nc1.
What is the InChIKey of 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid?
The InChIKey is NSGBUJGYWFYOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2.C21H19N3O2/c22-21(23,24)17-4-2-1-3-15(17)19-25-10-14(11-26-19)27-18-8-7-13(12-5-6-12)9-16(18)20(28)29;1-13-4-2-3-5-17(13)20-22-11-16(12-23-20)24-19-9-8-15(14-6-7-14)10-18(19)21(25)26/h1-4,7-12,27H,5-6H2,(H,28,29);2-5,8-12,14,24H,6-7H2,1H3,(H,25,26).
What are the key properties of 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid?
5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid has a molecular weight of 744.77 g/mol, XLogP of 10.25, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid is sourced from PubChem (CID 159870207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).