2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine

C12H11FN4O2S — CID 107349644

IUPAC2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2cccc([N+](=O)[O-])c2F)n1
InChIInChI=1S/C12H11FN4O2S/c1-7-5-10(14)16-12(15-7)20-6-8-3-2-4-9(11(8)13)17(18)19/h2-5H,6H2,1H3,(H2,14,15,16)
InChIKeyWCHIPTDARQTJJN-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.71
Rot. Bonds4

About 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine

2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine (PubChem CID 107349644) has the molecular formula C12H11FN4O2S and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
PubChem CID107349644
Molecular FormulaC12H11FN4O2S
Molecular Weight294.31 g/mol
Exact Mass294.06
IUPAC Name2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2cccc([N+](=O)[O-])c2F)n1
InChIInChI=1S/C12H11FN4O2S/c1-7-5-10(14)16-12(15-7)20-6-8-3-2-4-9(11(8)13)17(18)19/h2-5H,6H2,1H3,(H2,14,15,16)
InChIKeyWCHIPTDARQTJJN-UHFFFAOYSA-N
XLogP2.71
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.71
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

2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 107349702
2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 115331110
5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
CID 107349734
6-[(2-fluoro-3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 107349608
2-[(2,3-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 107091751
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 47110970
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107347812
6-methyl-2-(nitromethylsulfanyl)pyrimidin-4-amine
CID 130727688
2-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 106864097
[4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 107349621
3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
CID 43509402
2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine
CID 46033925

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine (CID 107349644) is 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine is Cc1cc(N)nc(SCc2cccc([N+](=O)[O-])c2F)n1.
What is the InChIKey of 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The InChIKey is WCHIPTDARQTJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2S/c1-7-5-10(14)16-12(15-7)20-6-8-3-2-4-9(11(8)13)17(18)19/h2-5H,6H2,1H3,(H2,14,15,16).
What are the key properties of 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine?
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine has a molecular weight of 294.31 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 107349644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).