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

C15H16N2O2 — CID 134964189

IUPACethyl 3-[(4-methylpyrimidin-2-yl)methyl]benzoate
SMILESCCOC(=O)c1cccc(Cc2nccc(C)n2)c1
InChIInChI=1S/C15H16N2O2/c1-3-19-15(18)13-6-4-5-12(9-13)10-14-16-8-7-11(2)17-14/h4-9H,3,10H2,1-2H3
InChIKeyXSGMESNSSXTFFY-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.55
Rot. Bonds4

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

ethyl 3-[(4-methylpyrimidin-2-yl)methyl]benzoate (PubChem CID 134964189) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 3-[(4-methylpyrimidin-2-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4-methylpyrimidin-2-yl)methyl]benzoate
PubChem CID134964189
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Nameethyl 3-[(4-methylpyrimidin-2-yl)methyl]benzoate
SMILESCCOC(=O)c1cccc(Cc2nccc(C)n2)c1
InChIInChI=1S/C15H16N2O2/c1-3-19-15(18)13-6-4-5-12(9-13)10-14-16-8-7-11(2)17-14/h4-9H,3,10H2,1-2H3
InChIKeyXSGMESNSSXTFFY-UHFFFAOYSA-N
XLogP2.55
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methylpyrimidin-2-yl)methyl]benzoate?
The IUPAC name of ethyl 3-[(4-methylpyrimidin-2-yl)methyl]benzoate (CID 134964189) is ethyl 3-[(4-methylpyrimidin-2-yl)methyl]benzoate.
What is the SMILES notation for ethyl 3-[(4-methylpyrimidin-2-yl)methyl]benzoate?
The canonical SMILES for ethyl 3-[(4-methylpyrimidin-2-yl)methyl]benzoate is CCOC(=O)c1cccc(Cc2nccc(C)n2)c1.
What is the InChIKey of ethyl 3-[(4-methylpyrimidin-2-yl)methyl]benzoate?
The InChIKey is XSGMESNSSXTFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-3-19-15(18)13-6-4-5-12(9-13)10-14-16-8-7-11(2)17-14/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 3-[(4-methylpyrimidin-2-yl)methyl]benzoate?
ethyl 3-[(4-methylpyrimidin-2-yl)methyl]benzoate has a molecular weight of 256.30 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methylpyrimidin-2-yl)methyl]benzoate is sourced from PubChem (CID 134964189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).