[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate

C18H18ClN3O6 — CID 2477583

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCn1c(N)c(C(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C18H18ClN3O6/c1-21-16(20)15(17(26)22(2)18(21)27)13(24)9-28-14(25)8-7-12(23)10-3-5-11(19)6-4-10/h3-6H,7-9,20H2,1-2H3
InChIKeyPBZGDIZOAKMYHW-UHFFFAOYSA-N
MW407.81 g/mol
LogP0.71
Rot. Bonds7

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 2477583) has the molecular formula C18H18ClN3O6 and a molecular weight of 407.81 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID2477583
Molecular FormulaC18H18ClN3O6
Molecular Weight407.81 g/mol
Exact Mass407.09
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCn1c(N)c(C(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C18H18ClN3O6/c1-21-16(20)15(17(26)22(2)18(21)27)13(24)9-28-14(25)8-7-12(23)10-3-5-11(19)6-4-10/h3-6H,7-9,20H2,1-2H3
InChIKeyPBZGDIZOAKMYHW-UHFFFAOYSA-N
XLogP0.71
TPSA130.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chlorobenzoate
CID 2360817
6-amino-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4814732
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2480804
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-acetylphenoxy)acetate
CID 35775193
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2473330
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chlorobenzoate
CID 7797347
6-amino-5-[2-(2,4-dichlorophenoxy)acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2479912
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 42980604
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 35989456
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 30819548
[2-(4-chlorophenyl)-2-oxoethyl] 4-(4-methoxyphenyl)-4-oxobutanoate
CID 2287702
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2508533

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate (CID 2477583) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate is Cn1c(N)c(C(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is PBZGDIZOAKMYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O6/c1-21-16(20)15(17(26)22(2)18(21)27)13(24)9-28-14(25)8-7-12(23)10-3-5-11(19)6-4-10/h3-6H,7-9,20H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 407.81 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 2477583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).