4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid

C19H16N4O4 — CID 113192985

IUPAC4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCOC(=O)c1cccc(Nc2cc(Nc3ccc(C(=O)O)cc3)ncn2)c1
InChIInChI=1S/C19H16N4O4/c1-27-19(26)13-3-2-4-15(9-13)23-17-10-16(20-11-21-17)22-14-7-5-12(6-8-14)18(24)25/h2-11H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyNZZKIJKBDFUXPT-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.45
Rot. Bonds6

About 4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid

4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113192985) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113192985
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCOC(=O)c1cccc(Nc2cc(Nc3ccc(C(=O)O)cc3)ncn2)c1
InChIInChI=1S/C19H16N4O4/c1-27-19(26)13-3-2-4-15(9-13)23-17-10-16(20-11-21-17)22-14-7-5-12(6-8-14)18(24)25/h2-11H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyNZZKIJKBDFUXPT-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

Analyze 4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112865845
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866713
methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855586
3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193145
methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate
CID 112859383
methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865178
methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109355850
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840
methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865380
methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866670
4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113192978

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113192985) is 4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid is COC(=O)c1cccc(Nc2cc(Nc3ccc(C(=O)O)cc3)ncn2)c1.
What is the InChIKey of 4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is NZZKIJKBDFUXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-27-19(26)13-3-2-4-15(9-13)23-17-10-16(20-11-21-17)22-14-7-5-12(6-8-14)18(24)25/h2-11H,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid?
4-[[6-(3-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-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113192985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).