5-(2,4,6-trinitroanilino)-1H-pyrimidine-2,4-dione

C10H6N6O8 — CID 5198221

IUPAC5-(2,4,6-trinitroanilino)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C10H6N6O8/c17-9-5(3-11-10(18)13-9)12-8-6(15(21)22)1-4(14(19)20)2-7(8)16(23)24/h1-3,12H,(H2,11,13,17,18)
InChIKeySOWMPOVGUVAIIQ-UHFFFAOYSA-N
MW338.19 g/mol
LogP0.53
Rot. Bonds5

About 5-(2,4,6-trinitroanilino)-1H-pyrimidine-2,4-dione

5-(2,4,6-trinitroanilino)-1H-pyrimidine-2,4-dione (PubChem CID 5198221) has the molecular formula C10H6N6O8 and a molecular weight of 338.19 g/mol. Its IUPAC name is 5-(2,4,6-trinitroanilino)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2,4,6-trinitroanilino)-1H-pyrimidine-2,4-dione
PubChem CID5198221
Molecular FormulaC10H6N6O8
Molecular Weight338.19 g/mol
Exact Mass338.02
IUPAC Name5-(2,4,6-trinitroanilino)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C10H6N6O8/c17-9-5(3-11-10(18)13-9)12-8-6(15(21)22)1-4(14(19)20)2-7(8)16(23)24/h1-3,12H,(H2,11,13,17,18)
InChIKeySOWMPOVGUVAIIQ-UHFFFAOYSA-N
XLogP0.53
TPSA207.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 50.53
H-Bond Donors ≤ 53
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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Related Compounds

2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 8576
potassium;hydride;2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 173446524
N-(2,4-difluorophenyl)-2,4,6-trinitroaniline
CID 21440770
N-(2-fluorophenyl)-2,4,6-trinitroaniline
CID 3312335
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methyl-4-nitrobenzamide
CID 3718299
2,4-diamino-5-(2,4-dinitroanilino)-1H-pyrimidin-6-one
CID 135455399
N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
CID 3703226
N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(3-nitrophenoxy)acetamide
CID 714771
N-(2,4,6-trinitroanilino)hydroxylamine
CID 174855795
N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline
CID 21440765
N-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline
CID 4610766

Frequently Asked Questions

What is the IUPAC name of 5-(2,4,6-trinitroanilino)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(2,4,6-trinitroanilino)-1H-pyrimidine-2,4-dione (CID 5198221) is 5-(2,4,6-trinitroanilino)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2,4,6-trinitroanilino)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(2,4,6-trinitroanilino)-1H-pyrimidine-2,4-dione is O=c1[nH]cc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 5-(2,4,6-trinitroanilino)-1H-pyrimidine-2,4-dione?
The InChIKey is SOWMPOVGUVAIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N6O8/c17-9-5(3-11-10(18)13-9)12-8-6(15(21)22)1-4(14(19)20)2-7(8)16(23)24/h1-3,12H,(H2,11,13,17,18).
What are the key properties of 5-(2,4,6-trinitroanilino)-1H-pyrimidine-2,4-dione?
5-(2,4,6-trinitroanilino)-1H-pyrimidine-2,4-dione has a molecular weight of 338.19 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,6-trinitroanilino)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 5198221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).