pyrimidin-2-ylmethyl 2-amino-3-methylbenzoate

C13H13N3O2 — CID 62700152

IUPACpyrimidin-2-ylmethyl 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2ncccn2)c1N
InChIInChI=1S/C13H13N3O2/c1-9-4-2-5-10(12(9)14)13(17)18-8-11-15-6-3-7-16-11/h2-7H,8,14H2,1H3
InChIKeyCGOJJTLFBSODPF-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.72
Rot. Bonds3

About pyrimidin-2-ylmethyl 2-amino-3-methylbenzoate

pyrimidin-2-ylmethyl 2-amino-3-methylbenzoate (PubChem CID 62700152) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is pyrimidin-2-ylmethyl 2-amino-3-methylbenzoate.

Molecular Properties

Compound Namepyrimidin-2-ylmethyl 2-amino-3-methylbenzoate
PubChem CID62700152
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Namepyrimidin-2-ylmethyl 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2ncccn2)c1N
InChIInChI=1S/C13H13N3O2/c1-9-4-2-5-10(12(9)14)13(17)18-8-11-15-6-3-7-16-11/h2-7H,8,14H2,1H3
InChIKeyCGOJJTLFBSODPF-UHFFFAOYSA-N
XLogP1.72
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

quinolin-8-ylmethyl 2-amino-3-methylbenzoate
CID 24670923
(3-methylphenyl)methyl 2-amino-3-methylbenzoate
CID 60730677
2-hydroxypropyl 2-amino-3-methylbenzoate
CID 65279683
3-(2-amino-3-methylbenzoyl)oxypropanoic acid
CID 63949943
ethoxymethyl 2-amino-3-methylbenzoate
CID 65369778
bromo 2-amino-3-methylbenzoate
CID 174426723
(5-fluoro-2-methylphenyl)methyl 2-amino-3-methylbenzoate
CID 105374623
2-methylsulfonylethyl 2-amino-3-methylbenzoate
CID 61321149
2,3-dihydroxypropyl 2-amino-3-methylbenzoate
CID 82850226
5-hydroxypentyl 2-amino-3-methylbenzoate
CID 62229599
(3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate
CID 61322087
6-hydroxyhexyl 2-amino-3-methylbenzoate
CID 103925149

Frequently Asked Questions

What is the IUPAC name of pyrimidin-2-ylmethyl 2-amino-3-methylbenzoate?
The IUPAC name of pyrimidin-2-ylmethyl 2-amino-3-methylbenzoate (CID 62700152) is pyrimidin-2-ylmethyl 2-amino-3-methylbenzoate.
What is the SMILES notation for pyrimidin-2-ylmethyl 2-amino-3-methylbenzoate?
The canonical SMILES for pyrimidin-2-ylmethyl 2-amino-3-methylbenzoate is Cc1cccc(C(=O)OCc2ncccn2)c1N.
What is the InChIKey of pyrimidin-2-ylmethyl 2-amino-3-methylbenzoate?
The InChIKey is CGOJJTLFBSODPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9-4-2-5-10(12(9)14)13(17)18-8-11-15-6-3-7-16-11/h2-7H,8,14H2,1H3.
What are the key properties of pyrimidin-2-ylmethyl 2-amino-3-methylbenzoate?
pyrimidin-2-ylmethyl 2-amino-3-methylbenzoate has a molecular weight of 243.27 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-2-ylmethyl 2-amino-3-methylbenzoate is sourced from PubChem (CID 62700152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).