4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid

C20H18N4O4 — CID 113193329

IUPAC4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCOC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)O)cc2)nc(C)n1
InChIInChI=1S/C20H18N4O4/c1-12-21-17(23-14-9-7-13(8-10-14)19(25)26)11-18(22-12)24-16-6-4-3-5-15(16)20(27)28-2/h3-11H,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyPBJKKGJCEFZKFG-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.76
Rot. Bonds6

About 4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid

4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193329) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113193329
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCOC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)O)cc2)nc(C)n1
InChIInChI=1S/C20H18N4O4/c1-12-21-17(23-14-9-7-13(8-10-14)19(25)26)11-18(22-12)24-16-6-4-3-5-15(16)20(27)28-2/h3-11H,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyPBJKKGJCEFZKFG-UHFFFAOYSA-N
XLogP3.76
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878803
methyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877772
methyl 4-[[6-(2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878293
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194903
methyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112878838
methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878454
4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193288
methyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868921
methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116
2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194958
4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193283

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113193329) is 4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid is COC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)O)cc2)nc(C)n1.
What is the InChIKey of 4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is PBJKKGJCEFZKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-12-21-17(23-14-9-7-13(8-10-14)19(25)26)11-18(22-12)24-16-6-4-3-5-15(16)20(27)28-2/h3-11H,1-2H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 378.39 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).