ethyl 6-[(2-chloro-5-methylphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C15H17ClN2O4 — CID 38861333

IUPACethyl 6-[(2-chloro-5-methylphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2cc(C)ccc2Cl)NC(=O)NC1
InChIInChI=1S/C15H17ClN2O4/c1-3-21-14(19)10-7-17-15(20)18-12(10)8-22-13-6-9(2)4-5-11(13)16/h4-6H,3,7-8H2,1-2H3,(H2,17,18,20)
InChIKeyYNLHANALIKIZFU-UHFFFAOYSA-N
MW324.76 g/mol
LogP2.16
Rot. Bonds5

About ethyl 6-[(2-chloro-5-methylphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(2-chloro-5-methylphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 38861333) has the molecular formula C15H17ClN2O4 and a molecular weight of 324.76 g/mol. Its IUPAC name is ethyl 6-[(2-chloro-5-methylphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-chloro-5-methylphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID38861333
Molecular FormulaC15H17ClN2O4
Molecular Weight324.76 g/mol
Exact Mass324.09
IUPAC Nameethyl 6-[(2-chloro-5-methylphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2cc(C)ccc2Cl)NC(=O)NC1
InChIInChI=1S/C15H17ClN2O4/c1-3-21-14(19)10-7-17-15(20)18-12(10)8-22-13-6-9(2)4-5-11(13)16/h4-6H,3,7-8H2,1-2H3,(H2,17,18,20)
InChIKeyYNLHANALIKIZFU-UHFFFAOYSA-N
XLogP2.16
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 6-[(2-chloro-5-methylphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[3-(2,5-dimethylphenoxy)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27913806
ethyl 6-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27914846
ethyl 6-[(3,4-diethoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27913494
ethyl 6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27920760
bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
CID 27922681
ethyl 2-oxo-6-[(2,3,4-trimethoxybenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27912503
ethyl 6-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29400345
ethyl 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43063487
[(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium
CID 8710360
ethyl 6-(azocan-1-ium-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8550075
ethyl 6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27922361
ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46573922

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-chloro-5-methylphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(2-chloro-5-methylphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 38861333) is ethyl 6-[(2-chloro-5-methylphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(2-chloro-5-methylphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(2-chloro-5-methylphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2cc(C)ccc2Cl)NC(=O)NC1.
What is the InChIKey of ethyl 6-[(2-chloro-5-methylphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YNLHANALIKIZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O4/c1-3-21-14(19)10-7-17-15(20)18-12(10)8-22-13-6-9(2)4-5-11(13)16/h4-6H,3,7-8H2,1-2H3,(H2,17,18,20).
What are the key properties of ethyl 6-[(2-chloro-5-methylphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(2-chloro-5-methylphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 324.76 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-chloro-5-methylphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 38861333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).