5-(aminomethyl)-N-ethyl-2-methylsulfanylpyrimidin-4-amine;(4-fluoro-3-nitrophenyl)-phenylmethanone

C21H22FN5O3S — CID 174589615

IUPAC5-(aminomethyl)-N-ethyl-2-methylsulfanylpyrimidin-4-amine;(4-fluoro-3-nitrophenyl)-phenylmethanone
SMILESCCNc1nc(SC)ncc1CN.O=C(c1ccccc1)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8FNO3.C8H14N4S/c14-11-7-6-10(8-12(11)15(17)18)13(16)9-4-2-1-3-5-9;1-3-10-7-6(4-9)5-11-8(12-7)13-2/h1-8H;5H,3-4,9H2,1-2H3,(H,10,11,12)
InChIKeyOWNGMHZAPCXKMG-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.05
Rot. Bonds7

About 5-(aminomethyl)-N-ethyl-2-methylsulfanylpyrimidin-4-amine;(4-fluoro-3-nitrophenyl)-phenylmethanone

5-(aminomethyl)-N-ethyl-2-methylsulfanylpyrimidin-4-amine;(4-fluoro-3-nitrophenyl)-phenylmethanone (PubChem CID 174589615) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is 5-(aminomethyl)-N-ethyl-2-methylsulfanylpyrimidin-4-amine;(4-fluoro-3-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Name5-(aminomethyl)-N-ethyl-2-methylsulfanylpyrimidin-4-amine;(4-fluoro-3-nitrophenyl)-phenylmethanone
PubChem CID174589615
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name5-(aminomethyl)-N-ethyl-2-methylsulfanylpyrimidin-4-amine;(4-fluoro-3-nitrophenyl)-phenylmethanone
SMILESCCNc1nc(SC)ncc1CN.O=C(c1ccccc1)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8FNO3.C8H14N4S/c14-11-7-6-10(8-12(11)15(17)18)13(16)9-4-2-1-3-5-9;1-3-10-7-6(4-9)5-11-8(12-7)13-2/h1-8H;5H,3-4,9H2,1-2H3,(H,10,11,12)
InChIKeyOWNGMHZAPCXKMG-UHFFFAOYSA-N
XLogP4.05
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(aminomethyl)-N-ethyl-2-methylsulfanylpyrimidin-4-amine;(4-fluoro-3-nitrophenyl)-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-fluoro-3-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 67063020
5-[(4-fluoro-2-methyl-5-nitroanilino)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 67063060
(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone
CID 142658241
2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62819126
[4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone
CID 3572621
[2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol
CID 90436902
(2-methylsulfanyl-5-nitropyrimidin-4-yl)hydrazine
CID 119096956
ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
CID 26471864
(4-fluoro-2-methyl-5-nitrophenyl)-phenylmethanone
CID 163843120
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
(3-amino-4-nitrophenyl)-phenylmethanone
CID 4017647
4-fluoro-3-nitro-N-sulfanylbenzamide
CID 142948721

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-ethyl-2-methylsulfanylpyrimidin-4-amine;(4-fluoro-3-nitrophenyl)-phenylmethanone?
The IUPAC name of 5-(aminomethyl)-N-ethyl-2-methylsulfanylpyrimidin-4-amine;(4-fluoro-3-nitrophenyl)-phenylmethanone (CID 174589615) is 5-(aminomethyl)-N-ethyl-2-methylsulfanylpyrimidin-4-amine;(4-fluoro-3-nitrophenyl)-phenylmethanone.
What is the SMILES notation for 5-(aminomethyl)-N-ethyl-2-methylsulfanylpyrimidin-4-amine;(4-fluoro-3-nitrophenyl)-phenylmethanone?
The canonical SMILES for 5-(aminomethyl)-N-ethyl-2-methylsulfanylpyrimidin-4-amine;(4-fluoro-3-nitrophenyl)-phenylmethanone is CCNc1nc(SC)ncc1CN.O=C(c1ccccc1)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 5-(aminomethyl)-N-ethyl-2-methylsulfanylpyrimidin-4-amine;(4-fluoro-3-nitrophenyl)-phenylmethanone?
The InChIKey is OWNGMHZAPCXKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNO3.C8H14N4S/c14-11-7-6-10(8-12(11)15(17)18)13(16)9-4-2-1-3-5-9;1-3-10-7-6(4-9)5-11-8(12-7)13-2/h1-8H;5H,3-4,9H2,1-2H3,(H,10,11,12).
What are the key properties of 5-(aminomethyl)-N-ethyl-2-methylsulfanylpyrimidin-4-amine;(4-fluoro-3-nitrophenyl)-phenylmethanone?
5-(aminomethyl)-N-ethyl-2-methylsulfanylpyrimidin-4-amine;(4-fluoro-3-nitrophenyl)-phenylmethanone has a molecular weight of 443.50 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-ethyl-2-methylsulfanylpyrimidin-4-amine;(4-fluoro-3-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 174589615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).