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

C22H18ClN3O6 — CID 2360429

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
SMILESCn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C22H18ClN3O6/c1-25-19(24)17(20(29)26(2)22(25)31)16(27)11-32-21(30)15-6-4-3-5-14(15)18(28)12-7-9-13(23)10-8-12/h3-10H,11,24H2,1-2H3
InChIKeyQEBLJWQMWWECSE-UHFFFAOYSA-N
MW455.85 g/mol
LogP1.59
Rot. Bonds6

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate (PubChem CID 2360429) has the molecular formula C22H18ClN3O6 and a molecular weight of 455.85 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
PubChem CID2360429
Molecular FormulaC22H18ClN3O6
Molecular Weight455.85 g/mol
Exact Mass455.09
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
SMILESCn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C22H18ClN3O6/c1-25-19(24)17(20(29)26(2)22(25)31)16(27)11-32-21(30)15-6-4-3-5-14(15)18(28)12-7-9-13(23)10-8-12/h3-10H,11,24H2,1-2H3
InChIKeyQEBLJWQMWWECSE-UHFFFAOYSA-N
XLogP1.59
TPSA130.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.85
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate (CID 2360429) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate is Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(=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] 2-(4-chlorobenzoyl)benzoate?
The InChIKey is QEBLJWQMWWECSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O6/c1-25-19(24)17(20(29)26(2)22(25)31)16(27)11-32-21(30)15-6-4-3-5-14(15)18(28)12-7-9-13(23)10-8-12/h3-10H,11,24H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate has a molecular weight of 455.85 g/mol, XLogP of 1.59, 6 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] 2-(4-chlorobenzoyl)benzoate is sourced from PubChem (CID 2360429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).