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

C19H16N4O4 — CID 113193856

IUPAC4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCOC(=O)c1ccccc1Nc1nccc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H16N4O4/c1-27-18(26)14-4-2-3-5-15(14)22-19-20-11-10-16(23-19)21-13-8-6-12(7-9-13)17(24)25/h2-11H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyWMBLOCZYZXNJEG-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.45
Rot. Bonds6

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

4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193856) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193856
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCOC(=O)c1ccccc1Nc1nccc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H16N4O4/c1-27-18(26)14-4-2-3-5-15(14)22-19-20-11-10-16(23-19)21-13-8-6-12(7-9-13)17(24)25/h2-11H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyWMBLOCZYZXNJEG-UHFFFAOYSA-N
XLogP3.45
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903774
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697
methyl 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905194
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
methyl 2-[[4-(3-acetylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905594
4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193845
methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903365
4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702136
4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193859
methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112904133
methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate
CID 112905463

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113193856) is 4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid is COC(=O)c1ccccc1Nc1nccc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is WMBLOCZYZXNJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-27-18(26)14-4-2-3-5-15(14)22-19-20-11-10-16(23-19)21-13-8-6-12(7-9-13)17(24)25/h2-11H,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid?
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 364.36 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).