5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid

C20H15F2N3O3 — CID 135909458

IUPAC5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2c(F)cc(O)cc2F)nc1
InChIInChI=1S/C20H15F2N3O3/c21-15-6-13(26)7-16(22)18(15)19-23-8-12(9-24-19)25-17-4-3-11(10-1-2-10)5-14(17)20(27)28/h3-10,25-26H,1-2H2,(H,27,28)
InChIKeyXRTDEDQIYNPCKC-UHFFFAOYSA-N
MW383.35 g/mol
LogP4.45
Rot. Bonds5

About 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid

5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid (PubChem CID 135909458) has the molecular formula C20H15F2N3O3 and a molecular weight of 383.35 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid
PubChem CID135909458
Molecular FormulaC20H15F2N3O3
Molecular Weight383.35 g/mol
Exact Mass383.11
IUPAC Name5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2c(F)cc(O)cc2F)nc1
InChIInChI=1S/C20H15F2N3O3/c21-15-6-13(26)7-16(22)18(15)19-23-8-12(9-24-19)25-17-4-3-11(10-1-2-10)5-14(17)20(27)28/h3-10,25-26H,1-2H2,(H,27,28)
InChIKeyXRTDEDQIYNPCKC-UHFFFAOYSA-N
XLogP4.45
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid with MolForge

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Related Compounds

Bisanilinopyrimidine, 3n
CID 70702127
Bisanilinopyrimidine, 4a
CID 70702132
2-({2-[(3-Hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647251
2-({2-[(4-Hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647252
2-({2-[(3-Hydroxy-2-methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647259
3-({2-[(3-Hydroxyphenyl)amino]pyrimidin-4-yl}amino)naphthalene-2-carboxylic acid
CID 23647268
2-({5-Fluoro-2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647270
2-({5-Bromo-2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647272
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-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoic acid
CID 25186722
5-Cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
CID 46909501

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid?
The IUPAC name of 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid (CID 135909458) is 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid?
The canonical SMILES for 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid is O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2c(F)cc(O)cc2F)nc1.
What is the InChIKey of 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid?
The InChIKey is XRTDEDQIYNPCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O3/c21-15-6-13(26)7-16(22)18(15)19-23-8-12(9-24-19)25-17-4-3-11(10-1-2-10)5-14(17)20(27)28/h3-10,25-26H,1-2H2,(H,27,28).
What are the key properties of 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid?
5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid has a molecular weight of 383.35 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid is sourced from PubChem (CID 135909458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).