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

C13H11ClF2N2O3 — CID 110273775

IUPACmethyl 6-(chloromethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CCl)NC(=O)NC1c1ccc(F)c(F)c1
InChIInChI=1S/C13H11ClF2N2O3/c1-21-12(19)10-9(5-14)17-13(20)18-11(10)6-2-3-7(15)8(16)4-6/h2-4,11H,5H2,1H3,(H2,17,18,20)
InChIKeyGVZSFVJOFRFRRV-UHFFFAOYSA-N
MW316.69 g/mol
LogP1.98
Rot. Bonds3

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

methyl 6-(chloromethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110273775) has the molecular formula C13H11ClF2N2O3 and a molecular weight of 316.69 g/mol. Its IUPAC name is methyl 6-(chloromethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(chloromethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110273775
Molecular FormulaC13H11ClF2N2O3
Molecular Weight316.69 g/mol
Exact Mass316.04
IUPAC Namemethyl 6-(chloromethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CCl)NC(=O)NC1c1ccc(F)c(F)c1
InChIInChI=1S/C13H11ClF2N2O3/c1-21-12(19)10-9(5-14)17-13(20)18-11(10)6-2-3-7(15)8(16)4-6/h2-4,11H,5H2,1H3,(H2,17,18,20)
InChIKeyGVZSFVJOFRFRRV-UHFFFAOYSA-N
XLogP1.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.69
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 6-(chloromethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate 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 (4R)-4-(4-chlorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456923
methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7741103
methyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 704720
methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7741102
ethyl (4S)-6-[(4-chlorophenyl)sulfonylmethyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666685
ethyl 4-(3,4-difluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366314
methyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5461451
methyl 4-[4-(4-chlorophenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845258
ethyl 4-(4-chlorophenyl)-6-[(3,4-difluorobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675716
methyl 6-ethyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10755910
methyl (4S)-4-(4-fluorophenyl)-6-(morpholin-4-ium-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7741104
ethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183876

Frequently Asked Questions

What is the IUPAC name of methyl 6-(chloromethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(chloromethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110273775) is methyl 6-(chloromethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(chloromethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(chloromethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CCl)NC(=O)NC1c1ccc(F)c(F)c1.
What is the InChIKey of methyl 6-(chloromethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GVZSFVJOFRFRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2O3/c1-21-12(19)10-9(5-14)17-13(20)18-11(10)6-2-3-7(15)8(16)4-6/h2-4,11H,5H2,1H3,(H2,17,18,20).
What are the key properties of methyl 6-(chloromethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-(chloromethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 316.69 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(chloromethyl)-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110273775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).