methyl 3-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]benzoate

C15H17N3O2 — CID 62748228

IUPACmethyl 3-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccnc(C)n2)c(C)c1
InChIInChI=1S/C15H17N3O2/c1-10-8-12(15(19)20-3)4-5-14(10)17-9-13-6-7-16-11(2)18-13/h4-8,17H,9H2,1-3H3
InChIKeyVSBXXFZMXAMGHB-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.49
Rot. Bonds4

About methyl 3-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]benzoate

methyl 3-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]benzoate (PubChem CID 62748228) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 3-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]benzoate
PubChem CID62748228
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Namemethyl 3-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccnc(C)n2)c(C)c1
InChIInChI=1S/C15H17N3O2/c1-10-8-12(15(19)20-3)4-5-14(10)17-9-13-6-7-16-11(2)18-13/h4-8,17H,9H2,1-3H3
InChIKeyVSBXXFZMXAMGHB-UHFFFAOYSA-N
XLogP2.49
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzoate
CID 62747332
methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate
CID 174534695
methyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen
CID 142290980
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
methyl 3-methyl-4-[(2-methylpyrazol-3-yl)methylamino]benzoate
CID 43730605
methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
CID 43730509
2-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-4-pyrrolidin-1-ylaniline
CID 62748402
ethyl 2-[(2-methylpyrimidin-4-yl)methylamino]benzoate
CID 62749628
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate
CID 62121107
methyl 4-[(5-ethylthiophen-2-yl)methylamino]-3-methylbenzoate
CID 62347155
methyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate
CID 43730494
methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate
CID 75380538

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]benzoate?
The IUPAC name of methyl 3-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]benzoate (CID 62748228) is methyl 3-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 3-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]benzoate is COC(=O)c1ccc(NCc2ccnc(C)n2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]benzoate?
The InChIKey is VSBXXFZMXAMGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10-8-12(15(19)20-3)4-5-14(10)17-9-13-6-7-16-11(2)18-13/h4-8,17H,9H2,1-3H3.
What are the key properties of methyl 3-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]benzoate?
methyl 3-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]benzoate has a molecular weight of 271.32 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]benzoate is sourced from PubChem (CID 62748228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).