4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid

C21H22N4O4 — CID 113194295

IUPAC4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCOc1ccc(CNc2nc(C)cc(Nc3ccc(C(=O)O)cc3)n2)cc1OC
InChIInChI=1S/C21H22N4O4/c1-13-10-19(24-16-7-5-15(6-8-16)20(26)27)25-21(23-13)22-12-14-4-9-17(28-2)18(11-14)29-3/h4-11H,12H2,1-3H3,(H,26,27)(H2,22,23,24,25)
InChIKeyMEHZPSAHRHGVGK-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.86
Rot. Bonds8

About 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid

4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194295) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194295
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCOc1ccc(CNc2nc(C)cc(Nc3ccc(C(=O)O)cc3)n2)cc1OC
InChIInChI=1S/C21H22N4O4/c1-13-10-19(24-16-7-5-15(6-8-16)20(26)27)25-21(23-13)22-12-14-4-9-17(28-2)18(11-14)29-3/h4-11H,12H2,1-3H3,(H,26,27)(H2,22,23,24,25)
InChIKeyMEHZPSAHRHGVGK-UHFFFAOYSA-N
XLogP3.86
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

2-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112922789
4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194273
4-N-(3-chloro-4-methylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112922814
2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112922819
4-N-(3,4-dimethoxyphenyl)-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112919972
methyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956449
2-N-(4-chlorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112922750
4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194304
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112922586
methyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112916305
4-[[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194294
1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112916574

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194295) is 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid is COc1ccc(CNc2nc(C)cc(Nc3ccc(C(=O)O)cc3)n2)cc1OC.
What is the InChIKey of 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is MEHZPSAHRHGVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13-10-19(24-16-7-5-15(6-8-16)20(26)27)25-21(23-13)22-12-14-4-9-17(28-2)18(11-14)29-3/h4-11H,12H2,1-3H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 394.43 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).