methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate

C20H19ClN4O3 — CID 112930268

IUPACmethyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(C)cc(Nc3ccc(OC)c(Cl)c3)n2)c1
InChIInChI=1S/C20H19ClN4O3/c1-12-9-18(23-15-7-8-17(27-2)16(21)11-15)25-20(22-12)24-14-6-4-5-13(10-14)19(26)28-3/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyGEDQWLIKWJZZTO-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.72
Rot. Bonds6

About methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate

methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112930268) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112930268
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Namemethyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(C)cc(Nc3ccc(OC)c(Cl)c3)n2)c1
InChIInChI=1S/C20H19ClN4O3/c1-12-9-18(23-15-7-8-17(27-2)16(21)11-15)25-20(22-12)24-14-6-4-5-13(10-14)19(26)28-3/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyGEDQWLIKWJZZTO-UHFFFAOYSA-N
XLogP4.72
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
2-N-(3-chloro-4-methoxyphenyl)-4-N-(3-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930286
1-[3-[[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931251
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
4-N-(3-chloro-4-methoxyphenyl)-2-N-(2,6-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112930282
methyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930625
N-(3-chloro-4-methoxyphenyl)-4,6-dimethylpyrimidin-2-amine
CID 734476
methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112918264
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
N-[3-[[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931253

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate (CID 112930268) is methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nc(C)cc(Nc3ccc(OC)c(Cl)c3)n2)c1.
What is the InChIKey of methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is GEDQWLIKWJZZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-12-9-18(23-15-7-8-17(27-2)16(21)11-15)25-20(22-12)24-14-6-4-5-13(10-14)19(26)28-3/h4-11H,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 398.85 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112930268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).