N-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine

C9H14N4O2S — CID 104626121

IUPACN-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine
SMILESCSC(C)(C)CNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C9H14N4O2S/c1-9(2,16-3)6-12-8-10-4-7(5-11-8)13(14)15/h4-5H,6H2,1-3H3,(H,10,11,12)
InChIKeyQCCZJNNLVOJKNT-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.94
Rot. Bonds5

About N-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine

N-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine (PubChem CID 104626121) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is N-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine
PubChem CID104626121
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC NameN-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine
SMILESCSC(C)(C)CNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C9H14N4O2S/c1-9(2,16-3)6-12-8-10-4-7(5-11-8)13(14)15/h4-5H,6H2,1-3H3,(H,10,11,12)
InChIKeyQCCZJNNLVOJKNT-UHFFFAOYSA-N
XLogP1.94
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.94
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

5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 61147355
5-iodo-N-(2-methyl-2-methylsulfanylpropyl)pyrimidin-2-amine
CID 104844019
2-methyl-1-[(5-nitropyrimidin-2-yl)amino]pentan-2-ol
CID 113434416
2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol
CID 104626204
N-but-2-ynyl-5-nitropyrimidin-2-amine
CID 104626226
5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 63227033
N-(2-butoxyethyl)-5-nitropyrimidin-2-amine
CID 61169725
3-methyl-1-[(5-nitropyrimidin-2-yl)amino]butan-2-ol
CID 104626095
N,2-dimethyl-N'-(5-nitropyrimidin-2-yl)propane-1,3-diamine
CID 115303176
tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018
N-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine
CID 113434393
1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol
CID 113434396

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine?
The IUPAC name of N-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine (CID 104626121) is N-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine?
The canonical SMILES for N-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine is CSC(C)(C)CNc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of N-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine?
The InChIKey is QCCZJNNLVOJKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-9(2,16-3)6-12-8-10-4-7(5-11-8)13(14)15/h4-5H,6H2,1-3H3,(H,10,11,12).
What are the key properties of N-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine?
N-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine has a molecular weight of 242.30 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine is sourced from PubChem (CID 104626121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).