methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate

C20H20N4O2 — CID 112865178

IUPACmethyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(Nc3ccc(C)cc3C)ncn2)c1
InChIInChI=1S/C20H20N4O2/c1-13-7-8-17(14(2)9-13)24-19-11-18(21-12-22-19)23-16-6-4-5-15(10-16)20(25)26-3/h4-12H,1-3H3,(H2,21,22,23,24)
InChIKeyLXWRLBKKFCOJBN-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.37
Rot. Bonds5

About methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate

methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112865178) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112865178
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Namemethyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(Nc3ccc(C)cc3C)ncn2)c1
InChIInChI=1S/C20H20N4O2/c1-13-7-8-17(14(2)9-13)24-19-11-18(21-12-22-19)23-16-6-4-5-15(10-16)20(25)26-3/h4-12H,1-3H3,(H2,21,22,23,24)
InChIKeyLXWRLBKKFCOJBN-UHFFFAOYSA-N
XLogP4.37
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866713
methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865380
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112865845
methyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127560
methyl 3-[[4-(2,4-dimethylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219781
3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193175
methyl 3-[(2,4-dimethylphenyl)carbamoylamino]benzoate
CID 108991298
methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357225
methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855586
methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate
CID 112859383
methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109355850

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate (CID 112865178) is methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(Nc3ccc(C)cc3C)ncn2)c1.
What is the InChIKey of methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is LXWRLBKKFCOJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13-7-8-17(14(2)9-13)24-19-11-18(21-12-22-19)23-16-6-4-5-15(10-16)20(25)26-3/h4-12H,1-3H3,(H2,21,22,23,24).
What are the key properties of methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 348.41 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112865178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).