2-[3-[(3,4-dichlorophenyl)methyl]-4,5-dimethyl-2,6-dioxopyrimidin-1-yl]acetic acid

C15H14Cl2N2O4 — CID 15084539

IUPAC2-[3-[(3,4-dichlorophenyl)methyl]-4,5-dimethyl-2,6-dioxopyrimidin-1-yl]acetic acid
SMILESCc1c(C)n(Cc2ccc(Cl)c(Cl)c2)c(=O)n(CC(=O)O)c1=O
InChIInChI=1S/C15H14Cl2N2O4/c1-8-9(2)18(6-10-3-4-11(16)12(17)5-10)15(23)19(14(8)22)7-13(20)21/h3-5H,6-7H2,1-2H3,(H,20,21)
InChIKeyKNCPLPBYGMTWPB-UHFFFAOYSA-N
MW357.19 g/mol
LogP2.07
Rot. Bonds4

About 2-[3-[(3,4-dichlorophenyl)methyl]-4,5-dimethyl-2,6-dioxopyrimidin-1-yl]acetic acid

2-[3-[(3,4-dichlorophenyl)methyl]-4,5-dimethyl-2,6-dioxopyrimidin-1-yl]acetic acid (PubChem CID 15084539) has the molecular formula C15H14Cl2N2O4 and a molecular weight of 357.19 g/mol. Its IUPAC name is 2-[3-[(3,4-dichlorophenyl)methyl]-4,5-dimethyl-2,6-dioxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3,4-dichlorophenyl)methyl]-4,5-dimethyl-2,6-dioxopyrimidin-1-yl]acetic acid
PubChem CID15084539
Molecular FormulaC15H14Cl2N2O4
Molecular Weight357.19 g/mol
Exact Mass356.03
IUPAC Name2-[3-[(3,4-dichlorophenyl)methyl]-4,5-dimethyl-2,6-dioxopyrimidin-1-yl]acetic acid
SMILESCc1c(C)n(Cc2ccc(Cl)c(Cl)c2)c(=O)n(CC(=O)O)c1=O
InChIInChI=1S/C15H14Cl2N2O4/c1-8-9(2)18(6-10-3-4-11(16)12(17)5-10)15(23)19(14(8)22)7-13(20)21/h3-5H,6-7H2,1-2H3,(H,20,21)
InChIKeyKNCPLPBYGMTWPB-UHFFFAOYSA-N
XLogP2.07
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-Dichlorophenyl)methyl]-2,4,5-trioxo-1-imidazolidineacetic acid
CID 3843961
2-[3-[2-(3,4-Dichlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 10521423
2-[3-[(3,4-Dichlorophenyl)methyl]-5-methyl-2,6-dioxo-4-phenylpyrimidin-1-yl]acetic acid
CID 15084563
2-[3-[(3,4-Dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]propanoic acid
CID 171348507
2-[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 54691730
ethyl 2-[6-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidin-3-yl]acetate
CID 138969267
3-[(3,4-Dichlorophenyl)methyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134114703
3-[(3,4-Dichlorophenyl)methyl]-1-propyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134117130
Ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate
CID 134117131
6-[(3,4-dichlorophenyl)methylamino]-3-ethyl-1H-pyrimidine-2,4-dione
CID 9861624
6-[(3,4-dichlorophenyl)methylamino]-3-propyl-1H-pyrimidine-2,4-dione
CID 9905478
1-[(2,3-Dichlorophenyl)methyl]-3-methyl-2,6-dioxopyrimidine-4-carboxamide
CID 10914418

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dichlorophenyl)methyl]-4,5-dimethyl-2,6-dioxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3,4-dichlorophenyl)methyl]-4,5-dimethyl-2,6-dioxopyrimidin-1-yl]acetic acid (CID 15084539) is 2-[3-[(3,4-dichlorophenyl)methyl]-4,5-dimethyl-2,6-dioxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3,4-dichlorophenyl)methyl]-4,5-dimethyl-2,6-dioxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3,4-dichlorophenyl)methyl]-4,5-dimethyl-2,6-dioxopyrimidin-1-yl]acetic acid is Cc1c(C)n(Cc2ccc(Cl)c(Cl)c2)c(=O)n(CC(=O)O)c1=O.
What is the InChIKey of 2-[3-[(3,4-dichlorophenyl)methyl]-4,5-dimethyl-2,6-dioxopyrimidin-1-yl]acetic acid?
The InChIKey is KNCPLPBYGMTWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O4/c1-8-9(2)18(6-10-3-4-11(16)12(17)5-10)15(23)19(14(8)22)7-13(20)21/h3-5H,6-7H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-[(3,4-dichlorophenyl)methyl]-4,5-dimethyl-2,6-dioxopyrimidin-1-yl]acetic acid?
2-[3-[(3,4-dichlorophenyl)methyl]-4,5-dimethyl-2,6-dioxopyrimidin-1-yl]acetic acid has a molecular weight of 357.19 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4-dichlorophenyl)methyl]-4,5-dimethyl-2,6-dioxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 15084539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).