6-methyl-2-(nitromethylsulfanyl)pyrimidin-4-amine

C6H8N4O2S — CID 130727688

IUPAC6-methyl-2-(nitromethylsulfanyl)pyrimidin-4-amine
SMILESCc1cc(N)nc(SC[N+](=O)[O-])n1
InChIInChI=1S/C6H8N4O2S/c1-4-2-5(7)9-6(8-4)13-3-10(11)12/h2H,3H2,1H3,(H2,7,8,9)
InChIKeyPICBOVMOGXMXEP-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.69
Rot. Bonds3

About 6-methyl-2-(nitromethylsulfanyl)pyrimidin-4-amine

6-methyl-2-(nitromethylsulfanyl)pyrimidin-4-amine (PubChem CID 130727688) has the molecular formula C6H8N4O2S and a molecular weight of 200.22 g/mol. Its IUPAC name is 6-methyl-2-(nitromethylsulfanyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-2-(nitromethylsulfanyl)pyrimidin-4-amine
PubChem CID130727688
Molecular FormulaC6H8N4O2S
Molecular Weight200.22 g/mol
Exact Mass200.04
IUPAC Name6-methyl-2-(nitromethylsulfanyl)pyrimidin-4-amine
SMILESCc1cc(N)nc(SC[N+](=O)[O-])n1
InChIInChI=1S/C6H8N4O2S/c1-4-2-5(7)9-6(8-4)13-3-10(11)12/h2H,3H2,1H3,(H2,7,8,9)
InChIKeyPICBOVMOGXMXEP-UHFFFAOYSA-N
XLogP0.69
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(nitromethylsulfanyl)pyrimidin-4-amine?
The IUPAC name of 6-methyl-2-(nitromethylsulfanyl)pyrimidin-4-amine (CID 130727688) is 6-methyl-2-(nitromethylsulfanyl)pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-2-(nitromethylsulfanyl)pyrimidin-4-amine?
The canonical SMILES for 6-methyl-2-(nitromethylsulfanyl)pyrimidin-4-amine is Cc1cc(N)nc(SC[N+](=O)[O-])n1.
What is the InChIKey of 6-methyl-2-(nitromethylsulfanyl)pyrimidin-4-amine?
The InChIKey is PICBOVMOGXMXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O2S/c1-4-2-5(7)9-6(8-4)13-3-10(11)12/h2H,3H2,1H3,(H2,7,8,9).
What are the key properties of 6-methyl-2-(nitromethylsulfanyl)pyrimidin-4-amine?
6-methyl-2-(nitromethylsulfanyl)pyrimidin-4-amine has a molecular weight of 200.22 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(nitromethylsulfanyl)pyrimidin-4-amine is sourced from PubChem (CID 130727688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).