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

C20H16ClN5O2 — CID 112931675

IUPACmethyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cc(C)nc(Nc3cccc(C#N)c3)n2)c1
InChIInChI=1S/C20H16ClN5O2/c1-12-8-18(25-17-10-14(19(27)28-2)6-7-16(17)21)26-20(23-12)24-15-5-3-4-13(9-15)11-22/h3-10H,1-2H3,(H2,23,24,25,26)
InChIKeyFOOHANSHNKSDOM-UHFFFAOYSA-N
MW393.83 g/mol
LogP4.58
Rot. Bonds5

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

methyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112931675) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112931675
Molecular FormulaC20H16ClN5O2
Molecular Weight393.83 g/mol
Exact Mass393.10
IUPAC Namemethyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cc(C)nc(Nc3cccc(C#N)c3)n2)c1
InChIInChI=1S/C20H16ClN5O2/c1-12-8-18(25-17-10-14(19(27)28-2)6-7-16(17)21)26-20(23-12)24-15-5-3-4-13(9-15)11-22/h3-10H,1-2H3,(H2,23,24,25,26)
InChIKeyFOOHANSHNKSDOM-UHFFFAOYSA-N
XLogP4.58
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930625
methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931651
methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931585
methyl 2-[[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931602
methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
CID 110383554
methyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929619
3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930338
methyl 4-chloro-3-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929477
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
3-[[4-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930175
3-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930211

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate (CID 112931675) is methyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2cc(C)nc(Nc3cccc(C#N)c3)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is FOOHANSHNKSDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c1-12-8-18(25-17-10-14(19(27)28-2)6-7-16(17)21)26-20(23-12)24-15-5-3-4-13(9-15)11-22/h3-10H,1-2H3,(H2,23,24,25,26).
What are the key properties of methyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
methyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 393.83 g/mol, XLogP of 4.58, 5 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-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112931675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).