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

C20H19ClN4O3 — CID 112930625

IUPACmethyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cc(C)nc(Nc3cccc(OC)c3)n2)c1
InChIInChI=1S/C20H19ClN4O3/c1-12-9-18(24-17-10-13(19(26)28-3)7-8-16(17)21)25-20(22-12)23-14-5-4-6-15(11-14)27-2/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyQTYKRRFSXSADAI-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.72
Rot. Bonds6

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

methyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112930625) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112930625
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Namemethyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cc(C)nc(Nc3cccc(OC)c3)n2)c1
InChIInChI=1S/C20H19ClN4O3/c1-12-9-18(24-17-10-13(19(26)28-3)7-8-16(17)21)25-20(22-12)23-14-5-4-6-15(11-14)27-2/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyQTYKRRFSXSADAI-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 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931675
methyl 4-chloro-3-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929477
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
methyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929619
4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194354
1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112930619
methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930268
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863
methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112912009
methyl 4-chloro-3-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112919983
2-N-(3-chloro-4-methylphenyl)-4-N-(3-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930113

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate (CID 112930625) is methyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2cc(C)nc(Nc3cccc(OC)c3)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is QTYKRRFSXSADAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-12-9-18(24-17-10-13(19(26)28-3)7-8-16(17)21)25-20(22-12)23-14-5-4-6-15(11-14)27-2/h4-11H,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
methyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-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 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112930625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).