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

C22H24N4O3 — CID 112931067

IUPACmethyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)nc(Nc3ccccc3OC(C)C)n2)cc1
InChIInChI=1S/C22H24N4O3/c1-14(2)29-19-8-6-5-7-18(19)25-22-23-15(3)13-20(26-22)24-17-11-9-16(10-12-17)21(27)28-4/h5-14H,1-4H3,(H2,23,24,25,26)
InChIKeyIMMCQSFMUZFSEH-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.85
Rot. Bonds7

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

methyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112931067) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112931067
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Namemethyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)nc(Nc3ccccc3OC(C)C)n2)cc1
InChIInChI=1S/C22H24N4O3/c1-14(2)29-19-8-6-5-7-18(19)25-22-23-15(3)13-20(26-22)24-17-11-9-16(10-12-17)21(27)28-4/h5-14H,1-4H3,(H2,23,24,25,26)
InChIKeyIMMCQSFMUZFSEH-UHFFFAOYSA-N
XLogP4.85
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

6-methyl-4-N-phenyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112926836
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
methyl 4-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate
CID 112928963
methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967786
methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905116
methyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929619
4-N-(2-methoxyphenyl)-6-methyl-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112930435
4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194356
4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112931070
methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931655
1-[4-[[3-(2-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967821
methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928389

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate (CID 112931067) is methyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(C)nc(Nc3ccccc3OC(C)C)n2)cc1.
What is the InChIKey of methyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is IMMCQSFMUZFSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-14(2)29-19-8-6-5-7-18(19)25-22-23-15(3)13-20(26-22)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-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 392.46 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112931067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).