methyl 4-chloro-3-[(4-ethyl-6-oxopyrimidin-1-yl)methyl]benzoate

C15H15ClN2O3 — CID 91660283

IUPACmethyl 4-chloro-3-[(4-ethyl-6-oxopyrimidin-1-yl)methyl]benzoate
SMILESCCc1cc(=O)n(Cc2cc(C(=O)OC)ccc2Cl)cn1
InChIInChI=1S/C15H15ClN2O3/c1-3-12-7-14(19)18(9-17-12)8-11-6-10(15(20)21-2)4-5-13(11)16/h4-7,9H,3,8H2,1-2H3
InChIKeyLBRYLUYXYBBEFK-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.29
Rot. Bonds4

About methyl 4-chloro-3-[(4-ethyl-6-oxopyrimidin-1-yl)methyl]benzoate

methyl 4-chloro-3-[(4-ethyl-6-oxopyrimidin-1-yl)methyl]benzoate (PubChem CID 91660283) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is methyl 4-chloro-3-[(4-ethyl-6-oxopyrimidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(4-ethyl-6-oxopyrimidin-1-yl)methyl]benzoate
PubChem CID91660283
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Namemethyl 4-chloro-3-[(4-ethyl-6-oxopyrimidin-1-yl)methyl]benzoate
SMILESCCc1cc(=O)n(Cc2cc(C(=O)OC)ccc2Cl)cn1
InChIInChI=1S/C15H15ClN2O3/c1-3-12-7-14(19)18(9-17-12)8-11-6-10(15(20)21-2)4-5-13(11)16/h4-7,9H,3,8H2,1-2H3
InChIKeyLBRYLUYXYBBEFK-UHFFFAOYSA-N
XLogP2.29
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-chloro-3-[(4-ethyl-6-oxopyrimidin-1-yl)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate
CID 61224361
methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 75519039
methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
CID 110027492
methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
CID 120833596
ethane;methyl 2-ethylpyridine-4-carboxylate
CID 144656237
methyl 4-chloro-3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoate
CID 110027527
methyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride
CID 120844686
4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid
CID 167695064
methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate
CID 120839051
methyl 4-chloro-3-[(3-hydroxypiperidin-1-yl)methyl]benzoate
CID 110027489
methyl 4-chloro-3-[[(4S)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]methyl]benzoate
CID 124888292
methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 120838389

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(4-ethyl-6-oxopyrimidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[(4-ethyl-6-oxopyrimidin-1-yl)methyl]benzoate (CID 91660283) is methyl 4-chloro-3-[(4-ethyl-6-oxopyrimidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(4-ethyl-6-oxopyrimidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(4-ethyl-6-oxopyrimidin-1-yl)methyl]benzoate is CCc1cc(=O)n(Cc2cc(C(=O)OC)ccc2Cl)cn1.
What is the InChIKey of methyl 4-chloro-3-[(4-ethyl-6-oxopyrimidin-1-yl)methyl]benzoate?
The InChIKey is LBRYLUYXYBBEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-3-12-7-14(19)18(9-17-12)8-11-6-10(15(20)21-2)4-5-13(11)16/h4-7,9H,3,8H2,1-2H3.
What are the key properties of methyl 4-chloro-3-[(4-ethyl-6-oxopyrimidin-1-yl)methyl]benzoate?
methyl 4-chloro-3-[(4-ethyl-6-oxopyrimidin-1-yl)methyl]benzoate has a molecular weight of 306.75 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(4-ethyl-6-oxopyrimidin-1-yl)methyl]benzoate is sourced from PubChem (CID 91660283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).