methyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate

C21H22N4O2 — CID 112916305

IUPACmethyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)nc(NCc3cccc(C)c3)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-14-5-4-6-16(11-14)13-22-21-23-15(2)12-19(25-21)24-18-9-7-17(8-10-18)20(26)27-3/h4-12H,13H2,1-3H3,(H2,22,23,24,25)
InChIKeyRODACECJVVQDDO-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.24
Rot. Bonds6

About methyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate

methyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112916305) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
PubChem CID112916305
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Namemethyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)nc(NCc3cccc(C)c3)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-14-5-4-6-16(11-14)13-22-21-23-15(2)12-19(25-21)24-18-9-7-17(8-10-18)20(26)27-3/h4-12H,13H2,1-3H3,(H2,22,23,24,25)
InChIKeyRODACECJVVQDDO-UHFFFAOYSA-N
XLogP4.24
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113194427
methyl 4-[[6-methyl-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112919358
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
methyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112928934
methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931655
methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928389
1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112916574
4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194295
2-N-benzyl-6-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112915689
methyl 4-[[6-[[2-(3-methylphenyl)acetyl]amino]pyridazin-3-yl]amino]benzoate
CID 113049498
methyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928090
ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915600

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate (CID 112916305) is methyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(C)nc(NCc3cccc(C)c3)n2)cc1.
What is the InChIKey of methyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is RODACECJVVQDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14-5-4-6-16(11-14)13-22-21-23-15(2)12-19(25-21)24-18-9-7-17(8-10-18)20(26)27-3/h4-12H,13H2,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 362.43 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112916305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).