3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1-methylpyrimidine-2,4-dione

C13H10Cl2N2O3 — CID 63801031

IUPAC3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1-methylpyrimidine-2,4-dione
SMILESCn1ccc(=O)n(CC(=O)c2cc(Cl)ccc2Cl)c1=O
InChIInChI=1S/C13H10Cl2N2O3/c1-16-5-4-12(19)17(13(16)20)7-11(18)9-6-8(14)2-3-10(9)15/h2-6H,7H2,1H3
InChIKeyIHVCKLUSUYLXES-UHFFFAOYSA-N
MW313.14 g/mol
LogP1.74
Rot. Bonds3

About 3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1-methylpyrimidine-2,4-dione

3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1-methylpyrimidine-2,4-dione (PubChem CID 63801031) has the molecular formula C13H10Cl2N2O3 and a molecular weight of 313.14 g/mol. Its IUPAC name is 3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1-methylpyrimidine-2,4-dione
PubChem CID63801031
Molecular FormulaC13H10Cl2N2O3
Molecular Weight313.14 g/mol
Exact Mass312.01
IUPAC Name3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1-methylpyrimidine-2,4-dione
SMILESCn1ccc(=O)n(CC(=O)c2cc(Cl)ccc2Cl)c1=O
InChIInChI=1S/C13H10Cl2N2O3/c1-16-5-4-12(19)17(13(16)20)7-11(18)9-6-8(14)2-3-10(9)15/h2-6H,7H2,1H3
InChIKeyIHVCKLUSUYLXES-UHFFFAOYSA-N
XLogP1.74
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1-methylpyrimidine-2,4-dione (CID 63801031) is 3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1-methylpyrimidine-2,4-dione is Cn1ccc(=O)n(CC(=O)c2cc(Cl)ccc2Cl)c1=O.
What is the InChIKey of 3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is IHVCKLUSUYLXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3/c1-16-5-4-12(19)17(13(16)20)7-11(18)9-6-8(14)2-3-10(9)15/h2-6H,7H2,1H3.
What are the key properties of 3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1-methylpyrimidine-2,4-dione?
3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 313.14 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 63801031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).