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

C22H24N4O2 — CID 112928963

IUPACmethyl 4-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(Nc3ccccc3C(C)C)n2)cc1
InChIInChI=1S/C22H24N4O2/c1-14(2)18-7-5-6-8-19(18)25-20-13-15(3)23-22(26-20)24-17-11-9-16(10-12-17)21(27)28-4/h5-14H,1-4H3,(H2,23,24,25,26)
InChIKeyIWNJDMLJKPGZAU-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.18
Rot. Bonds6

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

methyl 4-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112928963) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 4-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate
PubChem CID112928963
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Namemethyl 4-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(Nc3ccccc3C(C)C)n2)cc1
InChIInChI=1S/C22H24N4O2/c1-14(2)18-7-5-6-8-19(18)25-20-13-15(3)23-22(26-20)24-17-11-9-16(10-12-17)21(27)28-4/h5-14H,1-4H3,(H2,23,24,25,26)
InChIKeyIWNJDMLJKPGZAU-UHFFFAOYSA-N
XLogP5.18
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929619
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
methyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112931067
methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865516
methyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928090
methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928389
methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929862
methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931655
2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112929004
methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931651
2-N-ethyl-6-methyl-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 80759675
4-N-(2,4-dimethoxyphenyl)-6-methyl-2-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112928987

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate (CID 112928963) is methyl 4-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(C)cc(Nc3ccccc3C(C)C)n2)cc1.
What is the InChIKey of methyl 4-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is IWNJDMLJKPGZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-14(2)18-7-5-6-8-19(18)25-20-13-15(3)23-22(26-20)24-17-11-9-16(10-12-17)21(27)28-4/h5-14H,1-4H3,(H2,23,24,25,26).
What are the key properties of methyl 4-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 376.46 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112928963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).