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

C19H17ClN4O2 — CID 112929863

IUPACmethyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C)nc(Nc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C19H17ClN4O2/c1-12-10-17(22-16-5-3-4-13(11-16)18(25)26-2)24-19(21-12)23-15-8-6-14(20)7-9-15/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyOVPSYBDVBDFCSO-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.71
Rot. Bonds5

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

methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112929863) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112929863
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Namemethyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C)nc(Nc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C19H17ClN4O2/c1-12-10-17(22-16-5-3-4-13(11-16)18(25)26-2)24-19(21-12)23-15-8-6-14(20)7-9-15/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyOVPSYBDVBDFCSO-UHFFFAOYSA-N
XLogP4.71
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930268
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
N-[3-[[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112929812
1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931419
methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112865845
methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929862
methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931651
methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931655
methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112908027

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate (CID 112929863) is methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(C)nc(Nc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is OVPSYBDVBDFCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-12-10-17(22-16-5-3-4-13(11-16)18(25)26-2)24-19(21-12)23-15-8-6-14(20)7-9-15/h3-11H,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 368.82 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112929863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).