5-[(4-fluoro-2-methyl-5-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine

C14H16FN5O2S — CID 67063060

IUPAC5-[(4-fluoro-2-methyl-5-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCNc1nc(SC)ncc1CNc1cc([N+](=O)[O-])c(F)cc1C
InChIInChI=1S/C14H16FN5O2S/c1-8-4-10(15)12(20(21)22)5-11(8)17-6-9-7-18-14(23-3)19-13(9)16-2/h4-5,7,17H,6H2,1-3H3,(H,16,18,19)
InChIKeyVALVGXKRCUFKSA-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.21
Rot. Bonds6

About 5-[(4-fluoro-2-methyl-5-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine

5-[(4-fluoro-2-methyl-5-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine (PubChem CID 67063060) has the molecular formula C14H16FN5O2S and a molecular weight of 337.38 g/mol. Its IUPAC name is 5-[(4-fluoro-2-methyl-5-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[(4-fluoro-2-methyl-5-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
PubChem CID67063060
Molecular FormulaC14H16FN5O2S
Molecular Weight337.38 g/mol
Exact Mass337.10
IUPAC Name5-[(4-fluoro-2-methyl-5-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCNc1nc(SC)ncc1CNc1cc([N+](=O)[O-])c(F)cc1C
InChIInChI=1S/C14H16FN5O2S/c1-8-4-10(15)12(20(21)22)5-11(8)17-6-9-7-18-14(23-3)19-13(9)16-2/h4-5,7,17H,6H2,1-3H3,(H,16,18,19)
InChIKeyVALVGXKRCUFKSA-UHFFFAOYSA-N
XLogP3.21
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(4-fluoro-3-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 67063020
(2-methylsulfanyl-5-nitropyrimidin-4-yl)hydrazine
CID 119096956
N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757456
2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol
CID 115951355
5-(aminomethyl)-N-ethyl-2-methylsulfanylpyrimidin-4-amine;(4-fluoro-3-nitrophenyl)-phenylmethanone
CID 174589615
5-[(benzylamino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 171500496
5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline
CID 107591900
ethyl 4-(4,5-dimethyl-2-nitroanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 67157297
N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 106528446
4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
CID 103591678
[2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol
CID 90436902
N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline
CID 43725093

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-2-methyl-5-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 5-[(4-fluoro-2-methyl-5-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine (CID 67063060) is 5-[(4-fluoro-2-methyl-5-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 5-[(4-fluoro-2-methyl-5-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 5-[(4-fluoro-2-methyl-5-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine is CNc1nc(SC)ncc1CNc1cc([N+](=O)[O-])c(F)cc1C.
What is the InChIKey of 5-[(4-fluoro-2-methyl-5-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is VALVGXKRCUFKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O2S/c1-8-4-10(15)12(20(21)22)5-11(8)17-6-9-7-18-14(23-3)19-13(9)16-2/h4-5,7,17H,6H2,1-3H3,(H,16,18,19).
What are the key properties of 5-[(4-fluoro-2-methyl-5-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine?
5-[(4-fluoro-2-methyl-5-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 337.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-2-methyl-5-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 67063060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).