6-[(Z)-2-benzylsulfanyl-2-phenylethenyl]-5-nitropyrimidin-4-amine

C19H16N4O2S — CID 102321984

IUPAC6-[(Z)-2-benzylsulfanyl-2-phenylethenyl]-5-nitropyrimidin-4-amine
SMILESNc1ncnc(/C=C(\SCc2ccccc2)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O2S/c20-19-18(23(24)25)16(21-13-22-19)11-17(15-9-5-2-6-10-15)26-12-14-7-3-1-4-8-14/h1-11,13H,12H2,(H2,20,21,22)/b17-11-
InChIKeyUTOUOWKHMZFEKF-BOPFTXTBSA-N
MW364.43 g/mol
LogP4.40
Rot. Bonds6

About 6-[(Z)-2-benzylsulfanyl-2-phenylethenyl]-5-nitropyrimidin-4-amine

6-[(Z)-2-benzylsulfanyl-2-phenylethenyl]-5-nitropyrimidin-4-amine (PubChem CID 102321984) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 6-[(Z)-2-benzylsulfanyl-2-phenylethenyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-[(Z)-2-benzylsulfanyl-2-phenylethenyl]-5-nitropyrimidin-4-amine
PubChem CID102321984
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name6-[(Z)-2-benzylsulfanyl-2-phenylethenyl]-5-nitropyrimidin-4-amine
SMILESNc1ncnc(/C=C(\SCc2ccccc2)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O2S/c20-19-18(23(24)25)16(21-13-22-19)11-17(15-9-5-2-6-10-15)26-12-14-7-3-1-4-8-14/h1-11,13H,12H2,(H2,20,21,22)/b17-11-
InChIKeyUTOUOWKHMZFEKF-BOPFTXTBSA-N
XLogP4.40
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.40
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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Related Compounds

5-nitro-6-[(Z)-2-phenyl-2-phenylsulfanylethenyl]pyrimidin-4-amine
CID 102321981
4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine
CID 23488261
2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine
CID 167555287
5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 23489047
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-3-phenylpropan-2-amine
CID 103184744
potassium 1-benzylsulfanyl-2-nitroethenethiol
CID 74086896
5-nitro-6-(1-phenylethoxy)pyrimidin-4-amine
CID 80860205
2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]ethanol
CID 51045406
5-nitro-6-prop-2-enoxypyrimidin-4-amine
CID 80868030
4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80771132
4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 2959709
4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80791146

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-benzylsulfanyl-2-phenylethenyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-[(Z)-2-benzylsulfanyl-2-phenylethenyl]-5-nitropyrimidin-4-amine (CID 102321984) is 6-[(Z)-2-benzylsulfanyl-2-phenylethenyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-[(Z)-2-benzylsulfanyl-2-phenylethenyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-[(Z)-2-benzylsulfanyl-2-phenylethenyl]-5-nitropyrimidin-4-amine is Nc1ncnc(/C=C(\SCc2ccccc2)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 6-[(Z)-2-benzylsulfanyl-2-phenylethenyl]-5-nitropyrimidin-4-amine?
The InChIKey is UTOUOWKHMZFEKF-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H16N4O2S/c20-19-18(23(24)25)16(21-13-22-19)11-17(15-9-5-2-6-10-15)26-12-14-7-3-1-4-8-14/h1-11,13H,12H2,(H2,20,21,22)/b17-11-.
What are the key properties of 6-[(Z)-2-benzylsulfanyl-2-phenylethenyl]-5-nitropyrimidin-4-amine?
6-[(Z)-2-benzylsulfanyl-2-phenylethenyl]-5-nitropyrimidin-4-amine has a molecular weight of 364.43 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-benzylsulfanyl-2-phenylethenyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 102321984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).