5-nitro-6-[(Z)-2-phenyl-2-phenylsulfanylethenyl]pyrimidin-4-amine

C18H14N4O2S — CID 102321981

IUPAC5-nitro-6-[(Z)-2-phenyl-2-phenylsulfanylethenyl]pyrimidin-4-amine
SMILESNc1ncnc(/C=C(\Sc2ccccc2)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H14N4O2S/c19-18-17(22(23)24)15(20-12-21-18)11-16(13-7-3-1-4-8-13)25-14-9-5-2-6-10-14/h1-12H,(H2,19,20,21)/b16-11-
InChIKeyHRVJCZZHBFLLCD-WJDWOHSUSA-N
MW350.40 g/mol
LogP4.26
Rot. Bonds5

About 5-nitro-6-[(Z)-2-phenyl-2-phenylsulfanylethenyl]pyrimidin-4-amine

5-nitro-6-[(Z)-2-phenyl-2-phenylsulfanylethenyl]pyrimidin-4-amine (PubChem CID 102321981) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 5-nitro-6-[(Z)-2-phenyl-2-phenylsulfanylethenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-6-[(Z)-2-phenyl-2-phenylsulfanylethenyl]pyrimidin-4-amine
PubChem CID102321981
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name5-nitro-6-[(Z)-2-phenyl-2-phenylsulfanylethenyl]pyrimidin-4-amine
SMILESNc1ncnc(/C=C(\Sc2ccccc2)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H14N4O2S/c19-18-17(22(23)24)15(20-12-21-18)11-16(13-7-3-1-4-8-13)25-14-9-5-2-6-10-14/h1-12H,(H2,19,20,21)/b16-11-
InChIKeyHRVJCZZHBFLLCD-WJDWOHSUSA-N
XLogP4.26
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-nitro-6-[(Z)-2-phenyl-2-phenylsulfanylethenyl]pyrimidin-4-amine?
The IUPAC name of 5-nitro-6-[(Z)-2-phenyl-2-phenylsulfanylethenyl]pyrimidin-4-amine (CID 102321981) is 5-nitro-6-[(Z)-2-phenyl-2-phenylsulfanylethenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-nitro-6-[(Z)-2-phenyl-2-phenylsulfanylethenyl]pyrimidin-4-amine?
The canonical SMILES for 5-nitro-6-[(Z)-2-phenyl-2-phenylsulfanylethenyl]pyrimidin-4-amine is Nc1ncnc(/C=C(\Sc2ccccc2)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-6-[(Z)-2-phenyl-2-phenylsulfanylethenyl]pyrimidin-4-amine?
The InChIKey is HRVJCZZHBFLLCD-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H14N4O2S/c19-18-17(22(23)24)15(20-12-21-18)11-16(13-7-3-1-4-8-13)25-14-9-5-2-6-10-14/h1-12H,(H2,19,20,21)/b16-11-.
What are the key properties of 5-nitro-6-[(Z)-2-phenyl-2-phenylsulfanylethenyl]pyrimidin-4-amine?
5-nitro-6-[(Z)-2-phenyl-2-phenylsulfanylethenyl]pyrimidin-4-amine has a molecular weight of 350.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-[(Z)-2-phenyl-2-phenylsulfanylethenyl]pyrimidin-4-amine is sourced from PubChem (CID 102321981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).