6-[2-[4-[2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione

C20H24N8O8 — CID 3116337

IUPAC6-[2-[4-[2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione
SMILESCn1c(C=CN2CCN(C=Cc3c([N+](=O)[O-])c(=O)n(C)c(=O)n3C)CC2)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C20H24N8O8/c1-21-13(15(27(33)34)17(29)23(3)19(21)31)5-7-25-9-11-26(12-10-25)8-6-14-16(28(35)36)18(30)24(4)20(32)22(14)2/h5-8H,9-12H2,1-4H3
InChIKeyFIRNQIFTANSYKP-UHFFFAOYSA-N
MW504.46 g/mol
LogP-1.44
Rot. Bonds6

About 6-[2-[4-[2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione

6-[2-[4-[2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione (PubChem CID 3116337) has the molecular formula C20H24N8O8 and a molecular weight of 504.46 g/mol. Its IUPAC name is 6-[2-[4-[2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-[4-[2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione
PubChem CID3116337
Molecular FormulaC20H24N8O8
Molecular Weight504.46 g/mol
Exact Mass504.17
IUPAC Name6-[2-[4-[2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione
SMILESCn1c(C=CN2CCN(C=Cc3c([N+](=O)[O-])c(=O)n(C)c(=O)n3C)CC2)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C20H24N8O8/c1-21-13(15(27(33)34)17(29)23(3)19(21)31)5-7-25-9-11-26(12-10-25)8-6-14-16(28(35)36)18(30)24(4)20(32)22(14)2/h5-8H,9-12H2,1-4H3
InChIKeyFIRNQIFTANSYKP-UHFFFAOYSA-N
XLogP-1.44
TPSA180.76 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 5-1.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 6-[2-[4-[2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 6-[2-[4-[2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione (CID 3116337) is 6-[2-[4-[2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-[4-[2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 6-[2-[4-[2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione is Cn1c(C=CN2CCN(C=Cc3c([N+](=O)[O-])c(=O)n(C)c(=O)n3C)CC2)c([N+](=O)[O-])c(=O)n(C)c1=O.
What is the InChIKey of 6-[2-[4-[2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione?
The InChIKey is FIRNQIFTANSYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O8/c1-21-13(15(27(33)34)17(29)23(3)19(21)31)5-7-25-9-11-26(12-10-25)8-6-14-16(28(35)36)18(30)24(4)20(32)22(14)2/h5-8H,9-12H2,1-4H3.
What are the key properties of 6-[2-[4-[2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione?
6-[2-[4-[2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione has a molecular weight of 504.46 g/mol, XLogP of -1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 3116337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).