4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid

C19H15ClN4O4 — CID 113193859

IUPAC4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCOC(=O)c1ccc(Cl)c(Nc2nccc(Nc3ccc(C(=O)O)cc3)n2)c1
InChIInChI=1S/C19H15ClN4O4/c1-28-18(27)12-4-7-14(20)15(10-12)23-19-21-9-8-16(24-19)22-13-5-2-11(3-6-13)17(25)26/h2-10H,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyYEXGMWZMMRSAAO-UHFFFAOYSA-N
MW398.81 g/mol
LogP4.10
Rot. Bonds6

About 4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid

4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193859) has the molecular formula C19H15ClN4O4 and a molecular weight of 398.81 g/mol. Its IUPAC name is 4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193859
Molecular FormulaC19H15ClN4O4
Molecular Weight398.81 g/mol
Exact Mass398.08
IUPAC Name4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCOC(=O)c1ccc(Cl)c(Nc2nccc(Nc3ccc(C(=O)O)cc3)n2)c1
InChIInChI=1S/C19H15ClN4O4/c1-28-18(27)12-4-7-14(20)15(10-12)23-19-21-9-8-16(24-19)22-13-5-2-11(3-6-13)17(25)26/h2-10H,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyYEXGMWZMMRSAAO-UHFFFAOYSA-N
XLogP4.10
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906031
methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 112906033
methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112881876
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905031
methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112905974
methyl 4-chloro-3-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112885021
methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112883109
methyl 4-chloro-3-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929477
methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112885194
4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid
CID 66288597

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113193859) is 4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid is COC(=O)c1ccc(Cl)c(Nc2nccc(Nc3ccc(C(=O)O)cc3)n2)c1.
What is the InChIKey of 4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is YEXGMWZMMRSAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O4/c1-28-18(27)12-4-7-14(20)15(10-12)23-19-21-9-8-16(24-19)22-13-5-2-11(3-6-13)17(25)26/h2-10H,1H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid?
4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 398.81 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).