2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine

C12H10FN3O2S — CID 107349702

IUPAC2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
SMILESCc1ccnc(SCc2cccc([N+](=O)[O-])c2F)n1
InChIInChI=1S/C12H10FN3O2S/c1-8-5-6-14-12(15-8)19-7-9-3-2-4-10(11(9)13)16(17)18/h2-6H,7H2,1H3
InChIKeyQGCRKBFAWZTLAJ-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.12
Rot. Bonds4

About 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine

2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine (PubChem CID 107349702) has the molecular formula C12H10FN3O2S and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
PubChem CID107349702
Molecular FormulaC12H10FN3O2S
Molecular Weight279.30 g/mol
Exact Mass279.05
IUPAC Name2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
SMILESCc1ccnc(SCc2cccc([N+](=O)[O-])c2F)n1
InChIInChI=1S/C12H10FN3O2S/c1-8-5-6-14-12(15-8)19-7-9-3-2-4-10(11(9)13)16(17)18/h2-6H,7H2,1H3
InChIKeyQGCRKBFAWZTLAJ-UHFFFAOYSA-N
XLogP3.12
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-6-methylpyrimidin-4-amine
CID 107349644
4-methyl-2-[[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine
CID 1046861
2-[(2-fluorophenyl)methylsulfanyl]-4-methylpyrimidine
CID 5048437
5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
CID 107349734
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline
CID 62267523
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 62267130
2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 107118487
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107347812
6-[(2-fluoro-3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 107349608
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 62268189
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 60722997
2-(chloromethyl)-3-[(2-fluoro-3-nitrophenyl)methoxy]-6-methylpyridine
CID 107349922

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine?
The IUPAC name of 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine (CID 107349702) is 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine.
What is the SMILES notation for 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine?
The canonical SMILES for 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine is Cc1ccnc(SCc2cccc([N+](=O)[O-])c2F)n1.
What is the InChIKey of 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine?
The InChIKey is QGCRKBFAWZTLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2S/c1-8-5-6-14-12(15-8)19-7-9-3-2-4-10(11(9)13)16(17)18/h2-6H,7H2,1H3.
What are the key properties of 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine?
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine has a molecular weight of 279.30 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine is sourced from PubChem (CID 107349702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).