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

C19H18N4O2 — CID 112926950

IUPACmethyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C19H18N4O2/c1-13-12-17(21-16-10-8-14(9-11-16)18(24)25-2)23-19(20-13)22-15-6-4-3-5-7-15/h3-12H,1-2H3,(H2,20,21,22,23)
InChIKeySFDVRYJMAPMGTP-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.06
Rot. Bonds5

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

methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate (PubChem CID 112926950) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
PubChem CID112926950
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Namemethyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C19H18N4O2/c1-13-12-17(21-16-10-8-14(9-11-16)18(24)25-2)23-19(20-13)22-15-6-4-3-5-7-15/h3-12H,1-2H3,(H2,20,21,22,23)
InChIKeySFDVRYJMAPMGTP-UHFFFAOYSA-N
XLogP4.06
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928389
methyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929619
methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931651
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-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931655
methyl 4-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate
CID 112928963
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863
methyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112931067
4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194354
methyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928090
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide
CID 44826831

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate?
The IUPAC name of methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate (CID 112926950) is methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate is COC(=O)c1ccc(Nc2cc(C)nc(Nc3ccccc3)n2)cc1.
What is the InChIKey of methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate?
The InChIKey is SFDVRYJMAPMGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-13-12-17(21-16-10-8-14(9-11-16)18(24)25-2)23-19(20-13)22-15-6-4-3-5-7-15/h3-12H,1-2H3,(H2,20,21,22,23).
What are the key properties of methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate?
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate has a molecular weight of 334.38 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 112926950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).