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

C21H22N4O3 — CID 112905116

IUPACmethyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(Nc3ccccc3OC(C)C)n2)cc1
InChIInChI=1S/C21H22N4O3/c1-14(2)28-18-7-5-4-6-17(18)24-19-12-13-22-21(25-19)23-16-10-8-15(9-11-16)20(26)27-3/h4-14H,1-3H3,(H2,22,23,24,25)
InChIKeyALSBKHLDCAZJRF-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.54
Rot. Bonds7

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

methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112905116) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
PubChem CID112905116
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(Nc3ccccc3OC(C)C)n2)cc1
InChIInChI=1S/C21H22N4O3/c1-14(2)28-18-7-5-4-6-17(18)24-19-12-13-22-21(25-19)23-16-10-8-15(9-11-16)20(26)27-3/h4-14H,1-3H3,(H2,22,23,24,25)
InChIKeyALSBKHLDCAZJRF-UHFFFAOYSA-N
XLogP4.54
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905111
methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112904543
methyl 4-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967786
methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112931067
2-N-(2-propan-2-yloxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905145
4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702136
4-N-(4-chlorophenyl)-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112903764
methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903365
2-N-(3,4-difluorophenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905143
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112904305
methyl 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905194

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate (CID 112905116) is methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nccc(Nc3ccccc3OC(C)C)n2)cc1.
What is the InChIKey of methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is ALSBKHLDCAZJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14(2)28-18-7-5-4-6-17(18)24-19-12-13-22-21(25-19)23-16-10-8-15(9-11-16)20(26)27-3/h4-14H,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 378.43 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112905116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).