methyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate

C14H15N3O2 — CID 55109818

IUPACmethyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate
SMILESCOC(=O)c1cccc(NCc2ccncn2)c1C
InChIInChI=1S/C14H15N3O2/c1-10-12(14(18)19-2)4-3-5-13(10)16-8-11-6-7-15-9-17-11/h3-7,9,16H,8H2,1-2H3
InChIKeyIDRYQMMXNWLWFJ-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.18
Rot. Bonds4

About methyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate

methyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate (PubChem CID 55109818) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate
PubChem CID55109818
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Namemethyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate
SMILESCOC(=O)c1cccc(NCc2ccncn2)c1C
InChIInChI=1S/C14H15N3O2/c1-10-12(14(18)19-2)4-3-5-13(10)16-8-11-6-7-15-9-17-11/h3-7,9,16H,8H2,1-2H3
InChIKeyIDRYQMMXNWLWFJ-UHFFFAOYSA-N
XLogP2.18
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-3-(pyridin-4-ylmethylamino)benzoate
CID 43714414
methyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate
CID 62760608
methyl 3-[(5-hydroxy-2-pyridinyl)methylamino]-2-methylbenzoate
CID 79782982
methyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate
CID 62747471
3-chloro-2-methyl-N-(pyrimidin-4-ylmethyl)aniline
CID 62759477
methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate
CID 63697063
methyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate
CID 115544524
methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate
CID 64580704
methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate
CID 43714481
methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate
CID 83086650
methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate
CID 55198954
methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate
CID 61390835

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate?
The IUPAC name of methyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate (CID 55109818) is methyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate.
What is the SMILES notation for methyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate?
The canonical SMILES for methyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate is COC(=O)c1cccc(NCc2ccncn2)c1C.
What is the InChIKey of methyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate?
The InChIKey is IDRYQMMXNWLWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-10-12(14(18)19-2)4-3-5-13(10)16-8-11-6-7-15-9-17-11/h3-7,9,16H,8H2,1-2H3.
What are the key properties of methyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate?
methyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate has a molecular weight of 257.29 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate is sourced from PubChem (CID 55109818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).