5-[(4-fluoro-3-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine

C13H14FN5O2S — CID 67063020

IUPAC5-[(4-fluoro-3-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCNc1nc(SC)ncc1CNc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14FN5O2S/c1-15-12-8(7-17-13(18-12)22-2)6-16-9-3-4-10(14)11(5-9)19(20)21/h3-5,7,16H,6H2,1-2H3,(H,15,17,18)
InChIKeyCMNZRHFGGUJFMN-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.90
Rot. Bonds6

About 5-[(4-fluoro-3-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine

5-[(4-fluoro-3-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine (PubChem CID 67063020) has the molecular formula C13H14FN5O2S and a molecular weight of 323.35 g/mol. Its IUPAC name is 5-[(4-fluoro-3-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[(4-fluoro-3-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
PubChem CID67063020
Molecular FormulaC13H14FN5O2S
Molecular Weight323.35 g/mol
Exact Mass323.09
IUPAC Name5-[(4-fluoro-3-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCNc1nc(SC)ncc1CNc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14FN5O2S/c1-15-12-8(7-17-13(18-12)22-2)6-16-9-3-4-10(14)11(5-9)19(20)21/h3-5,7,16H,6H2,1-2H3,(H,15,17,18)
InChIKeyCMNZRHFGGUJFMN-UHFFFAOYSA-N
XLogP2.90
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.90
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-2-methyl-5-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 67063060
N-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245
4-fluoro-N-methyl-3-nitroaniline
CID 63089505
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline
CID 78840585
4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol
CID 107730625
5-(aminomethyl)-N-ethyl-2-methylsulfanylpyrimidin-4-amine;(4-fluoro-3-nitrophenyl)-phenylmethanone
CID 174589615
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline
CID 54883087
4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline
CID 43719223
4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657018
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline
CID 43719364
4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline
CID 30147587

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-3-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 5-[(4-fluoro-3-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine (CID 67063020) is 5-[(4-fluoro-3-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 5-[(4-fluoro-3-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 5-[(4-fluoro-3-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine is CNc1nc(SC)ncc1CNc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[(4-fluoro-3-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is CMNZRHFGGUJFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O2S/c1-15-12-8(7-17-13(18-12)22-2)6-16-9-3-4-10(14)11(5-9)19(20)21/h3-5,7,16H,6H2,1-2H3,(H,15,17,18).
What are the key properties of 5-[(4-fluoro-3-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine?
5-[(4-fluoro-3-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 323.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-3-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 67063020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).