methyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzoate

C15H17N3O2 — CID 62747332

IUPACmethyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(C)ccc1NCc1ccnc(C)n1
InChIInChI=1S/C15H17N3O2/c1-10-4-5-14(13(8-10)15(19)20-3)17-9-12-6-7-16-11(2)18-12/h4-8,17H,9H2,1-3H3
InChIKeyHSPDLWANZITNTB-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.49
Rot. Bonds4

About methyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzoate

methyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzoate (PubChem CID 62747332) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzoate
PubChem CID62747332
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Namemethyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(C)ccc1NCc1ccnc(C)n1
InChIInChI=1S/C15H17N3O2/c1-10-4-5-14(13(8-10)15(19)20-3)17-9-12-6-7-16-11(2)18-12/h4-8,17H,9H2,1-3H3
InChIKeyHSPDLWANZITNTB-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-(pyrimidin-4-ylmethylamino)benzoate
CID 62760608
methyl 5-methyl-2-(pyridin-2-ylmethylamino)benzoate
CID 43679207
methyl 3-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]benzoate
CID 62748228
4-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide
CID 62302615
ethyl 2-[(2-methylpyrimidin-4-yl)methylamino]benzoate
CID 62749628
5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile
CID 107927329
methyl 5-fluoro-2-[(5-methyl-2-pyridinyl)methylamino]benzoate
CID 81312860
methyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen
CID 142290980
methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate
CID 63428059
methyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43679192
2-amino-5-[(2-methylpyrimidin-4-yl)methylamino]pyridine-4-carboxylic acid
CID 114195022
methyl 5-methyl-2-(prop-2-enylamino)benzoate
CID 45089729

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzoate?
The IUPAC name of methyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzoate (CID 62747332) is methyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzoate is COC(=O)c1cc(C)ccc1NCc1ccnc(C)n1.
What is the InChIKey of methyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzoate?
The InChIKey is HSPDLWANZITNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10-4-5-14(13(8-10)15(19)20-3)17-9-12-6-7-16-11(2)18-12/h4-8,17H,9H2,1-3H3.
What are the key properties of methyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzoate?
methyl 5-methyl-2-[(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 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzoate is sourced from PubChem (CID 62747332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).