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

C21H22N4O2 — CID 113194903

IUPAC2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(C)C)cc2)cc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C21H22N4O2/c1-13(2)15-8-10-16(11-9-15)24-19-12-20(23-14(3)22-19)25-18-7-5-4-6-17(18)21(26)27/h4-13H,1-3H3,(H,26,27)(H2,22,23,24,25)
InChIKeyCAWBZEDZBSPTDY-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.09
Rot. Bonds6

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

2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194903) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113194903
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(C)C)cc2)cc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C21H22N4O2/c1-13(2)15-8-10-16(11-9-15)24-19-12-20(23-14(3)22-19)25-18-7-5-4-6-17(18)21(26)27/h4-13H,1-3H3,(H,26,27)(H2,22,23,24,25)
InChIKeyCAWBZEDZBSPTDY-UHFFFAOYSA-N
XLogP5.09
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194958
2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194948
2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194960
4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193329
2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194892
2-[[6-(4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195057
methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878803
6-chloro-2-methyl-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 63549748
ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877726
2-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194876
2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194644
2-methyl-N-[(2-methylphenyl)methyl]-6-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109368662

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113194903) is 2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid is Cc1nc(Nc2ccc(C(C)C)cc2)cc(Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is CAWBZEDZBSPTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-13(2)15-8-10-16(11-9-15)24-19-12-20(23-14(3)22-19)25-18-7-5-4-6-17(18)21(26)27/h4-13H,1-3H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of 2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 362.43 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).