methyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate

C20H20N4O3 — CID 112905029

IUPACmethyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(Nc3cc(C)ccc3OC)n2)c1
InChIInChI=1S/C20H20N4O3/c1-13-7-8-17(26-2)16(11-13)23-18-9-10-21-20(24-18)22-15-6-4-5-14(12-15)19(25)27-3/h4-12H,1-3H3,(H2,21,22,23,24)
InChIKeyWHAVDFJYUIWMAU-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.07
Rot. Bonds6

About methyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate

methyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112905029) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is methyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
PubChem CID112905029
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Namemethyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(Nc3cc(C)ccc3OC)n2)c1
InChIInChI=1S/C20H20N4O3/c1-13-7-8-17(26-2)16(11-13)23-18-9-10-21-20(24-18)22-15-6-4-5-14(12-15)19(25)27-3/h4-12H,1-3H3,(H2,21,22,23,24)
InChIKeyWHAVDFJYUIWMAU-UHFFFAOYSA-N
XLogP4.07
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905274
methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905031
methyl 3-[[3-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967734
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112904304
methyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112890483
methyl 3-[[4-[(2,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109314939
methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903901
methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112904543
methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate
CID 112892481
methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112905912
methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109313951
N-(3-acetylphenyl)-2-(2-methoxy-5-methylanilino)pyridine-4-carboxamide
CID 109178248

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate (CID 112905029) is methyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nccc(Nc3cc(C)ccc3OC)n2)c1.
What is the InChIKey of methyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is WHAVDFJYUIWMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-13-7-8-17(26-2)16(11-13)23-18-9-10-21-20(24-18)22-15-6-4-5-14(12-15)19(25)27-3/h4-12H,1-3H3,(H2,21,22,23,24).
What are the key properties of methyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 364.41 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112905029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).