4-[[6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoic acid

C21H22N4O3 — CID 113194360

IUPAC4-[[6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)cc2)nc(Nc2ccc(OC(C)C)cc2)n1
InChIInChI=1S/C21H22N4O3/c1-13(2)28-18-10-8-17(9-11-18)24-21-22-14(3)12-19(25-21)23-16-6-4-15(5-7-16)20(26)27/h4-13H,1-3H3,(H,26,27)(H2,22,23,24,25)
InChIKeyOFTMXMHSGXCGDU-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.76
Rot. Bonds7

About 4-[[6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoic acid

4-[[6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194360) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[[6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113194360
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-[[6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)cc2)nc(Nc2ccc(OC(C)C)cc2)n1
InChIInChI=1S/C21H22N4O3/c1-13(2)28-18-10-8-17(9-11-18)24-21-22-14(3)12-19(25-21)23-16-6-4-15(5-7-16)20(26)27/h4-13H,1-3H3,(H,26,27)(H2,22,23,24,25)
InChIKeyOFTMXMHSGXCGDU-UHFFFAOYSA-N
XLogP4.76
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194354
4,6-dimethyl-N-(4-propan-2-yloxyphenyl)pyrimidin-2-amine;hydrochloride
CID 18590620
6-methyl-4-N-(2-methylphenyl)-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112927032
4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112931121
6-methyl-4-N-(4-propan-2-yloxyphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 112907048
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide
CID 122296113
4-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194394
4-N-(2-methoxyphenyl)-6-methyl-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112930435
methyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112931067
4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194304
4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194356

Frequently Asked Questions

What is the IUPAC name of 4-[[6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113194360) is 4-[[6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoic acid is Cc1cc(Nc2ccc(C(=O)O)cc2)nc(Nc2ccc(OC(C)C)cc2)n1.
What is the InChIKey of 4-[[6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is OFTMXMHSGXCGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13(2)28-18-10-8-17(9-11-18)24-21-22-14(3)12-19(25-21)23-16-6-4-15(5-7-16)20(26)27/h4-13H,1-3H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of 4-[[6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoic acid?
4-[[6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 378.43 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).