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

C21H22N4O3 — CID 112905194

IUPACmethyl 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nccc(Nc2ccc(OC(C)C)cc2)n1
InChIInChI=1S/C21H22N4O3/c1-14(2)28-16-10-8-15(9-11-16)23-19-12-13-22-21(25-19)24-18-7-5-4-6-17(18)20(26)27-3/h4-14H,1-3H3,(H2,22,23,24,25)
InChIKeyIKCOFPYYGCGAKP-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.54
Rot. Bonds7

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

methyl 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112905194) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
PubChem CID112905194
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nccc(Nc2ccc(OC(C)C)cc2)n1
InChIInChI=1S/C21H22N4O3/c1-14(2)28-16-10-8-15(9-11-16)23-19-12-13-22-21(25-19)24-18-7-5-4-6-17(18)20(26)27-3/h4-14H,1-3H3,(H2,22,23,24,25)
InChIKeyIKCOFPYYGCGAKP-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 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903774
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
2-N-(2-propan-2-yloxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905145
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
2-N,4-N-bis(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905183
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697
1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905191
methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112904133
methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905116
methyl 2-[[4-(3-acetylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905594
4-N-(4-propan-2-yloxyphenyl)-2-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112905205

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate (CID 112905194) is methyl 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nccc(Nc2ccc(OC(C)C)cc2)n1.
What is the InChIKey of methyl 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is IKCOFPYYGCGAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14(2)28-16-10-8-15(9-11-16)23-19-12-13-22-21(25-19)24-18-7-5-4-6-17(18)20(26)27-3/h4-14H,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-(4-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 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112905194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).