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

C20H20N4O2 — CID 113193283

IUPAC4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)cc(Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C20H20N4O2/c1-12-4-7-17(10-13(12)2)24-19-11-18(21-14(3)22-19)23-16-8-5-15(6-9-16)20(25)26/h4-11H,1-3H3,(H,25,26)(H2,21,22,23,24)
InChIKeyNZLCZAHNUKNYLS-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.59
Rot. Bonds5

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

4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193283) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113193283
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)cc(Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C20H20N4O2/c1-12-4-7-17(10-13(12)2)24-19-11-18(21-14(3)22-19)23-16-8-5-15(6-9-16)20(25)26/h4-11H,1-3H3,(H,25,26)(H2,21,22,23,24)
InChIKeyNZLCZAHNUKNYLS-UHFFFAOYSA-N
XLogP4.59
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dimethylanilino)benzoic acid
CID 62230347
4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876771
4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193288
4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193354
4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193335
4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331884
1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112878137
4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193334
4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193209
4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193213
4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193226
3-[[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193456

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113193283) is 4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid is Cc1nc(Nc2ccc(C(=O)O)cc2)cc(Nc2ccc(C)c(C)c2)n1.
What is the InChIKey of 4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is NZLCZAHNUKNYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-12-4-7-17(10-13(12)2)24-19-11-18(21-14(3)22-19)23-16-8-5-15(6-9-16)20(25)26/h4-11H,1-3H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 348.41 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).