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

C14H13N5O6 — CID 3111770

IUPAC6-[2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCN(C)c1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O6/c1-17(2)10-6-4-8(7-11(10)18(22)23)3-5-9-12(19(24)25)13(20)16-14(21)15-9/h3-7H,1-2H3,(H2,15,16,20,21)
InChIKeyNJFFQBWQFZCCND-UHFFFAOYSA-N
MW347.29 g/mol
LogP1.12
Rot. Bonds5

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

6-[2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 3111770) has the molecular formula C14H13N5O6 and a molecular weight of 347.29 g/mol. Its IUPAC name is 6-[2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID3111770
Molecular FormulaC14H13N5O6
Molecular Weight347.29 g/mol
Exact Mass347.09
IUPAC Name6-[2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCN(C)c1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O6/c1-17(2)10-6-4-8(7-11(10)18(22)23)3-5-9-12(19(24)25)13(20)16-14(21)15-9/h3-7H,1-2H3,(H2,15,16,20,21)
InChIKeyNJFFQBWQFZCCND-UHFFFAOYSA-N
XLogP1.12
TPSA155.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-methylpiperazin-1-yl)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3631608
6-[2-[4-(N-methylanilino)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3941765
6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2941339
6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 92911296
2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one
CID 135847219
6-[(Z)-2-(dimethylamino)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 92945631
5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 2956513
6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6289204
2-methyl-3-[4-[2-methyl-4-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)buta-1,3-dienyl]phenyl]prop-2-enal
CID 4311775
6-[2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 4270063
6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 4273981
6-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3441193

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 3111770) is 6-[2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is CN(C)c1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 6-[2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is NJFFQBWQFZCCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O6/c1-17(2)10-6-4-8(7-11(10)18(22)23)3-5-9-12(19(24)25)13(20)16-14(21)15-9/h3-7H,1-2H3,(H2,15,16,20,21).
What are the key properties of 6-[2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 347.29 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3111770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).