2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine

C10H6N4O4S2 — CID 56691356

IUPAC2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine
SMILESO=[N+]([O-])c1ccc(SSc2ncccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H6N4O4S2/c15-13(16)7-2-3-9(8(6-7)14(17)18)19-20-10-11-4-1-5-12-10/h1-6H
InChIKeyUTXKWQADOHTZSR-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.09
Rot. Bonds5

About 2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine

2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine (PubChem CID 56691356) has the molecular formula C10H6N4O4S2 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine
PubChem CID56691356
Molecular FormulaC10H6N4O4S2
Molecular Weight310.32 g/mol
Exact Mass309.98
IUPAC Name2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine
SMILESO=[N+]([O-])c1ccc(SSc2ncccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H6N4O4S2/c15-13(16)7-2-3-9(8(6-7)14(17)18)19-20-10-11-4-1-5-12-10/h1-6H
InChIKeyUTXKWQADOHTZSR-UHFFFAOYSA-N
XLogP3.09
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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

2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine
CID 54412108
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
(Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 6138412
1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
CID 3090660
disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate
CID 169434656
4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
CID 13238249
3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine
CID 170878814
1-(2,4-dinitrophenyl)sulfanylbenzimidazole
CID 86169122
4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene
CID 57359203
N-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline
CID 2189365
2-[(1S)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438448

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine?
The IUPAC name of 2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine (CID 56691356) is 2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine.
What is the SMILES notation for 2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine?
The canonical SMILES for 2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine is O=[N+]([O-])c1ccc(SSc2ncccn2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine?
The InChIKey is UTXKWQADOHTZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O4S2/c15-13(16)7-2-3-9(8(6-7)14(17)18)19-20-10-11-4-1-5-12-10/h1-6H.
What are the key properties of 2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine?
2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine has a molecular weight of 310.32 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine is sourced from PubChem (CID 56691356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).