ethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate

C11H12ClN3O4 — CID 168687479

IUPACethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC(Cl)CC2=O)[nH]c1=O
InChIInChI=1S/C11H12ClN3O4/c1-2-19-10(18)7-4-13-11(14-9(7)17)15-5-6(12)3-8(15)16/h4,6H,2-3,5H2,1H3,(H,13,14,17)
InChIKeyQFDIYPDKYLTLDU-UHFFFAOYSA-N
MW285.69 g/mol
LogP0.29
Rot. Bonds3

About ethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 168687479) has the molecular formula C11H12ClN3O4 and a molecular weight of 285.69 g/mol. Its IUPAC name is ethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID168687479
Molecular FormulaC11H12ClN3O4
Molecular Weight285.69 g/mol
Exact Mass285.05
IUPAC Nameethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC(Cl)CC2=O)[nH]c1=O
InChIInChI=1S/C11H12ClN3O4/c1-2-19-10(18)7-4-13-11(14-9(7)17)15-5-6(12)3-8(15)16/h4,6H,2-3,5H2,1H3,(H,13,14,17)
InChIKeyQFDIYPDKYLTLDU-UHFFFAOYSA-N
XLogP0.29
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168687501
ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate
CID 168687503
ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate
CID 168687504
ethyl 6-oxo-2-propyl-1H-pyrimidine-5-carboxylate
CID 12901694
ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 65137342
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate
CID 168507166
ethyl 2-(3-methylimidazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 82903966
ethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate
CID 17229204
ethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate
CID 168708254
ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 62022661
ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 89471593
methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate
CID 168687699

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate (CID 168687479) is ethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CC(Cl)CC2=O)[nH]c1=O.
What is the InChIKey of ethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is QFDIYPDKYLTLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4/c1-2-19-10(18)7-4-13-11(14-9(7)17)15-5-6(12)3-8(15)16/h4,6H,2-3,5H2,1H3,(H,13,14,17).
What are the key properties of ethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 285.69 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 168687479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).