methyl 3-(pyrimidin-5-ylmethylamino)benzoate

C13H13N3O2 — CID 62758580

IUPACmethyl 3-(pyrimidin-5-ylmethylamino)benzoate
SMILESCOC(=O)c1cccc(NCc2cncnc2)c1
InChIInChI=1S/C13H13N3O2/c1-18-13(17)11-3-2-4-12(5-11)16-8-10-6-14-9-15-7-10/h2-7,9,16H,8H2,1H3
InChIKeyFXFQVMRZVIRJOF-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.88
Rot. Bonds4

About methyl 3-(pyrimidin-5-ylmethylamino)benzoate

methyl 3-(pyrimidin-5-ylmethylamino)benzoate (PubChem CID 62758580) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is methyl 3-(pyrimidin-5-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(pyrimidin-5-ylmethylamino)benzoate
PubChem CID62758580
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Namemethyl 3-(pyrimidin-5-ylmethylamino)benzoate
SMILESCOC(=O)c1cccc(NCc2cncnc2)c1
InChIInChI=1S/C13H13N3O2/c1-18-13(17)11-3-2-4-12(5-11)16-8-10-6-14-9-15-7-10/h2-7,9,16H,8H2,1H3
InChIKeyFXFQVMRZVIRJOF-UHFFFAOYSA-N
XLogP1.88
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-3-(pyrimidin-5-ylmethylamino)benzamide
CID 62758960
methyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate
CID 55109608
N-[3-(pyrimidin-5-ylmethylamino)phenyl]acetamide
CID 55110274
methyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate
CID 43774429
methyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate
CID 135233265
methyl 3-[(4-ethoxyphenyl)methylamino]benzoate
CID 43217515
methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
CID 107685353
methyl 3-[(5-hydroxy-2-pyridinyl)methylamino]benzoate
CID 79775423
methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66133977
methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
CID 22080521
3-(2-methoxyethoxymethyl)-N-(pyrimidin-5-ylmethyl)aniline
CID 62759745
methyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate
CID 78823596

Frequently Asked Questions

What is the IUPAC name of methyl 3-(pyrimidin-5-ylmethylamino)benzoate?
The IUPAC name of methyl 3-(pyrimidin-5-ylmethylamino)benzoate (CID 62758580) is methyl 3-(pyrimidin-5-ylmethylamino)benzoate.
What is the SMILES notation for methyl 3-(pyrimidin-5-ylmethylamino)benzoate?
The canonical SMILES for methyl 3-(pyrimidin-5-ylmethylamino)benzoate is COC(=O)c1cccc(NCc2cncnc2)c1.
What is the InChIKey of methyl 3-(pyrimidin-5-ylmethylamino)benzoate?
The InChIKey is FXFQVMRZVIRJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-18-13(17)11-3-2-4-12(5-11)16-8-10-6-14-9-15-7-10/h2-7,9,16H,8H2,1H3.
What are the key properties of methyl 3-(pyrimidin-5-ylmethylamino)benzoate?
methyl 3-(pyrimidin-5-ylmethylamino)benzoate has a molecular weight of 243.27 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(pyrimidin-5-ylmethylamino)benzoate is sourced from PubChem (CID 62758580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).