ethyl 6-(chloromethyl)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C14H15ClN2O4 — CID 3105311

IUPACethyl 6-(chloromethyl)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CCl)NC(=O)NC1c1ccccc1O
InChIInChI=1S/C14H15ClN2O4/c1-2-21-13(19)11-9(7-15)16-14(20)17-12(11)8-5-3-4-6-10(8)18/h3-6,12,18H,2,7H2,1H3,(H2,16,17,20)
InChIKeySUARUFRBXLOCFP-UHFFFAOYSA-N
MW310.74 g/mol
LogP1.80
Rot. Bonds4

About ethyl 6-(chloromethyl)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-(chloromethyl)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3105311) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is ethyl 6-(chloromethyl)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(chloromethyl)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3105311
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Nameethyl 6-(chloromethyl)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CCl)NC(=O)NC1c1ccccc1O
InChIInChI=1S/C14H15ClN2O4/c1-2-21-13(19)11-9(7-15)16-14(20)17-12(11)8-5-3-4-6-10(8)18/h3-6,12,18H,2,7H2,1H3,(H2,16,17,20)
InChIKeySUARUFRBXLOCFP-UHFFFAOYSA-N
XLogP1.80
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

propyl (4S)-4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7053037
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741205
ethyl 4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842622
benzyl (4R)-4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7160941
ethyl (4R)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7866735
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021
ethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666716
ethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844008
ethyl 6-butyl-2-oxo-4-(2-pentoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843526
ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691366
2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide
CID 163170061
2-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-N-hydroxybenzeneamine oxide
CID 163170059

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(chloromethyl)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(chloromethyl)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3105311) is ethyl 6-(chloromethyl)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(chloromethyl)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(chloromethyl)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CCl)NC(=O)NC1c1ccccc1O.
What is the InChIKey of ethyl 6-(chloromethyl)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SUARUFRBXLOCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-2-21-13(19)11-9(7-15)16-14(20)17-12(11)8-5-3-4-6-10(8)18/h3-6,12,18H,2,7H2,1H3,(H2,16,17,20).
What are the key properties of ethyl 6-(chloromethyl)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-(chloromethyl)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 310.74 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(chloromethyl)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3105311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).