6-[2-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

C17H18N6O6 — CID 3631608

IUPAC6-[2-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCN1CCN(c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H18N6O6/c1-20-6-8-21(9-7-20)13-5-3-11(10-14(13)22(26)27)2-4-12-15(23(28)29)16(24)19-17(25)18-12/h2-5,10H,6-9H2,1H3,(H2,18,19,24,25)
InChIKeyWKRPMJFFYWUCQE-UHFFFAOYSA-N
MW402.37 g/mol
LogP0.80
Rot. Bonds5

About 6-[2-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

6-[2-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 3631608) has the molecular formula C17H18N6O6 and a molecular weight of 402.37 g/mol. Its IUPAC name is 6-[2-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID3631608
Molecular FormulaC17H18N6O6
Molecular Weight402.37 g/mol
Exact Mass402.13
IUPAC Name6-[2-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCN1CCN(c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H18N6O6/c1-20-6-8-21(9-7-20)13-5-3-11(10-14(13)22(26)27)2-4-12-15(23(28)29)16(24)19-17(25)18-12/h2-5,10H,6-9H2,1H3,(H2,18,19,24,25)
InChIKeyWKRPMJFFYWUCQE-UHFFFAOYSA-N
XLogP0.80
TPSA158.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2941339
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide
CID 2869551
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
(4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione
CID 40547423
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one
CID 5024252
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[2-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 3631608) is 6-[2-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is CN1CCN(c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of 6-[2-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is WKRPMJFFYWUCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O6/c1-20-6-8-21(9-7-20)13-5-3-11(10-14(13)22(26)27)2-4-12-15(23(28)29)16(24)19-17(25)18-12/h2-5,10H,6-9H2,1H3,(H2,18,19,24,25).
What are the key properties of 6-[2-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[2-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 402.37 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3631608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).