[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate

C21H17ClN4O7 — CID 3882676

IUPAC[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCn1c(=O)c(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H17ClN4O7/c1-24-19(28)17(18(23)25(21(24)30)10-12-5-3-2-4-6-12)16(27)11-33-20(29)14-9-13(22)7-8-15(14)26(31)32/h2-9H,10-11,23H2,1H3
InChIKeyFQPZYCJWHFTHMR-UHFFFAOYSA-N
MW472.84 g/mol
LogP1.78
Rot. Bonds7

About [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate

[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 3882676) has the molecular formula C21H17ClN4O7 and a molecular weight of 472.84 g/mol. Its IUPAC name is [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID3882676
Molecular FormulaC21H17ClN4O7
Molecular Weight472.84 g/mol
Exact Mass472.08
IUPAC Name[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCn1c(=O)c(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H17ClN4O7/c1-24-19(28)17(18(23)25(21(24)30)10-12-5-3-2-4-6-12)16(27)11-33-20(29)14-9-13(22)7-8-15(14)26(31)32/h2-9H,10-11,23H2,1H3
InChIKeyFQPZYCJWHFTHMR-UHFFFAOYSA-N
XLogP1.78
TPSA156.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.84
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 5237592
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 46790589
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 4572307
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 5038290
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 4235248
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 16540903
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] cyclopropanecarboxylate
CID 5014367
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 4592474
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 2430635
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 4537963
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420908
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-chloro-2-nitrobenzoate
CID 7365777

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 3882676) is [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate is Cn1c(=O)c(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is FQPZYCJWHFTHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O7/c1-24-19(28)17(18(23)25(21(24)30)10-12-5-3-2-4-6-12)16(27)11-33-20(29)14-9-13(22)7-8-15(14)26(31)32/h2-9H,10-11,23H2,1H3.
What are the key properties of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 472.84 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 3882676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).