5-methyl-1-[2-[4-(4-nitrophenyl)sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione

C17H17N5O8S — CID 22222418

IUPAC5-methyl-1-[2-[4-(4-nitrophenyl)sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
SMILESCc1cn(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C(=O)C2)c(=O)[nH]c1=O
InChIInChI=1S/C17H17N5O8S/c1-11-8-20(17(26)18-16(11)25)9-14(23)19-6-7-21(15(24)10-19)31(29,30)13-4-2-12(3-5-13)22(27)28/h2-5,8H,6-7,9-10H2,1H3,(H,18,25,26)
InChIKeyOVQVNIMKUAEMEY-UHFFFAOYSA-N
MW451.42 g/mol
LogP-1.19
Rot. Bonds5

About 5-methyl-1-[2-[4-(4-nitrophenyl)sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione

5-methyl-1-[2-[4-(4-nitrophenyl)sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione (PubChem CID 22222418) has the molecular formula C17H17N5O8S and a molecular weight of 451.42 g/mol. Its IUPAC name is 5-methyl-1-[2-[4-(4-nitrophenyl)sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-[2-[4-(4-nitrophenyl)sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
PubChem CID22222418
Molecular FormulaC17H17N5O8S
Molecular Weight451.42 g/mol
Exact Mass451.08
IUPAC Name5-methyl-1-[2-[4-(4-nitrophenyl)sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
SMILESCc1cn(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C(=O)C2)c(=O)[nH]c1=O
InChIInChI=1S/C17H17N5O8S/c1-11-8-20(17(26)18-16(11)25)9-14(23)19-6-7-21(15(24)10-19)31(29,30)13-4-2-12(3-5-13)22(27)28/h2-5,8H,6-7,9-10H2,1H3,(H,18,25,26)
InChIKeyOVQVNIMKUAEMEY-UHFFFAOYSA-N
XLogP-1.19
TPSA172.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-[4-(4-nitrophenyl)sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-[2-[4-(4-nitrophenyl)sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione (CID 22222418) is 5-methyl-1-[2-[4-(4-nitrophenyl)sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-[2-[4-(4-nitrophenyl)sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-[2-[4-(4-nitrophenyl)sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione is Cc1cn(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C(=O)C2)c(=O)[nH]c1=O.
What is the InChIKey of 5-methyl-1-[2-[4-(4-nitrophenyl)sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The InChIKey is OVQVNIMKUAEMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O8S/c1-11-8-20(17(26)18-16(11)25)9-14(23)19-6-7-21(15(24)10-19)31(29,30)13-4-2-12(3-5-13)22(27)28/h2-5,8H,6-7,9-10H2,1H3,(H,18,25,26).
What are the key properties of 5-methyl-1-[2-[4-(4-nitrophenyl)sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
5-methyl-1-[2-[4-(4-nitrophenyl)sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione has a molecular weight of 451.42 g/mol, XLogP of -1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-[4-(4-nitrophenyl)sulfonyl-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 22222418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).