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

C20H16Cl2N2O4 — CID 15084563

IUPAC2-[3-[(3,4-dichlorophenyl)methyl]-5-methyl-2,6-dioxo-4-phenylpyrimidin-1-yl]acetic acid
SMILESCc1c(-c2ccccc2)n(Cc2ccc(Cl)c(Cl)c2)c(=O)n(CC(=O)O)c1=O
InChIInChI=1S/C20H16Cl2N2O4/c1-12-18(14-5-3-2-4-6-14)23(10-13-7-8-15(21)16(22)9-13)20(28)24(19(12)27)11-17(25)26/h2-9H,10-11H2,1H3,(H,25,26)
InChIKeyGIYLJXGDTQUCTF-UHFFFAOYSA-N
MW419.26 g/mol
LogP3.43
Rot. Bonds5

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

2-[3-[(3,4-dichlorophenyl)methyl]-5-methyl-2,6-dioxo-4-phenylpyrimidin-1-yl]acetic acid (PubChem CID 15084563) has the molecular formula C20H16Cl2N2O4 and a molecular weight of 419.26 g/mol. Its IUPAC name is 2-[3-[(3,4-dichlorophenyl)methyl]-5-methyl-2,6-dioxo-4-phenylpyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3,4-dichlorophenyl)methyl]-5-methyl-2,6-dioxo-4-phenylpyrimidin-1-yl]acetic acid
PubChem CID15084563
Molecular FormulaC20H16Cl2N2O4
Molecular Weight419.26 g/mol
Exact Mass418.05
IUPAC Name2-[3-[(3,4-dichlorophenyl)methyl]-5-methyl-2,6-dioxo-4-phenylpyrimidin-1-yl]acetic acid
SMILESCc1c(-c2ccccc2)n(Cc2ccc(Cl)c(Cl)c2)c(=O)n(CC(=O)O)c1=O
InChIInChI=1S/C20H16Cl2N2O4/c1-12-18(14-5-3-2-4-6-14)23(10-13-7-8-15(21)16(22)9-13)20(28)24(19(12)27)11-17(25)26/h2-9H,10-11H2,1H3,(H,25,26)
InChIKeyGIYLJXGDTQUCTF-UHFFFAOYSA-N
XLogP3.43
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 53.43
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-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 24687871
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 25102503
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(2,3-dichlorophenyl)methyl-methylamino]-N-ethylacetamide
CID 2698610
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 25162789
2-[3-[(3,4-Dichlorophenyl)methyl]-4,5-dimethyl-2,6-dioxopyrimidin-1-yl]acetic acid
CID 15084539
6-[(3-chlorophenyl)methyl]-3-[(4-chlorophenyl)methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 155548290
2-[3-[(3,4-Dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]propanoic acid
CID 171348507
Ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate
CID 134117131
6-Amino-1-benzyl-5-[(3,4-dichlorophenyl)methyl-ethylamino]pyrimidine-2,4-dione
CID 17528005
3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 11141574
6-(3,4-Dichlorophenyl)-1,3-dimethylpyrimidine-2,4-dione
CID 14096466

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dichlorophenyl)methyl]-5-methyl-2,6-dioxo-4-phenylpyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3,4-dichlorophenyl)methyl]-5-methyl-2,6-dioxo-4-phenylpyrimidin-1-yl]acetic acid (CID 15084563) is 2-[3-[(3,4-dichlorophenyl)methyl]-5-methyl-2,6-dioxo-4-phenylpyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3,4-dichlorophenyl)methyl]-5-methyl-2,6-dioxo-4-phenylpyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3,4-dichlorophenyl)methyl]-5-methyl-2,6-dioxo-4-phenylpyrimidin-1-yl]acetic acid is Cc1c(-c2ccccc2)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]-5-methyl-2,6-dioxo-4-phenylpyrimidin-1-yl]acetic acid?
The InChIKey is GIYLJXGDTQUCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4/c1-12-18(14-5-3-2-4-6-14)23(10-13-7-8-15(21)16(22)9-13)20(28)24(19(12)27)11-17(25)26/h2-9H,10-11H2,1H3,(H,25,26).
What are the key properties of 2-[3-[(3,4-dichlorophenyl)methyl]-5-methyl-2,6-dioxo-4-phenylpyrimidin-1-yl]acetic acid?
2-[3-[(3,4-dichlorophenyl)methyl]-5-methyl-2,6-dioxo-4-phenylpyrimidin-1-yl]acetic acid has a molecular weight of 419.26 g/mol, XLogP of 3.43, 5 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]-5-methyl-2,6-dioxo-4-phenylpyrimidin-1-yl]acetic acid is sourced from PubChem (CID 15084563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).