methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate

C14H14N2O3 — CID 61224361

IUPACmethyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc(C)cc2=O)cc1
InChIInChI=1S/C14H14N2O3/c1-10-7-13(17)16(9-15-10)8-11-3-5-12(6-4-11)14(18)19-2/h3-7,9H,8H2,1-2H3
InChIKeyOTCAIIHONMAMHW-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.39
Rot. Bonds3

About methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate

methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate (PubChem CID 61224361) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate
PubChem CID61224361
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Namemethyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc(C)cc2=O)cc1
InChIInChI=1S/C14H14N2O3/c1-10-7-13(17)16(9-15-10)8-11-3-5-12(6-4-11)14(18)19-2/h3-7,9H,8H2,1-2H3
InChIKeyOTCAIIHONMAMHW-UHFFFAOYSA-N
XLogP1.39
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2-oxo-1-pyridinyl)methyl]benzoate
CID 28833817
3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 54970847
4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 62024053
methyl 4-[[5-hydroxy-6-oxo-4-(piperazin-1-ylmethyl)pyrimidin-1-yl]methyl]benzoate
CID 156503533
2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 114012243
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284
methyl 4-chloro-3-[(4-ethyl-6-oxopyrimidin-1-yl)methyl]benzoate
CID 91660283
methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate
CID 86187446
3-[(3-fluorophenyl)methyl]-6-methylpyrimidin-4-one
CID 95921531
methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate
CID 96525701
methyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate
CID 82561237
methyl 4-[(2-tert-butyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoate
CID 138048297

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate (CID 61224361) is methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2cnc(C)cc2=O)cc1.
What is the InChIKey of methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate?
The InChIKey is OTCAIIHONMAMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-10-7-13(17)16(9-15-10)8-11-3-5-12(6-4-11)14(18)19-2/h3-7,9H,8H2,1-2H3.
What are the key properties of methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate?
methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate has a molecular weight of 258.28 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate is sourced from PubChem (CID 61224361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).