4-N,6-N-dimethyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine

C7H11N5O2S — CID 21077589

IUPAC4-N,6-N-dimethyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1nc(SC)nc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C7H11N5O2S/c1-8-5-4(12(13)14)6(9-2)11-7(10-5)15-3/h1-3H3,(H2,8,9,10,11)
InChIKeyQLAVENGQJHGQPF-UHFFFAOYSA-N
MW229.26 g/mol
LogP1.19
Rot. Bonds4

About 4-N,6-N-dimethyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine

4-N,6-N-dimethyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine (PubChem CID 21077589) has the molecular formula C7H11N5O2S and a molecular weight of 229.26 g/mol. Its IUPAC name is 4-N,6-N-dimethyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-dimethyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine
PubChem CID21077589
Molecular FormulaC7H11N5O2S
Molecular Weight229.26 g/mol
Exact Mass229.06
IUPAC Name4-N,6-N-dimethyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1nc(SC)nc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C7H11N5O2S/c1-8-5-4(12(13)14)6(9-2)11-7(10-5)15-3/h1-3H3,(H2,8,9,10,11)
InChIKeyQLAVENGQJHGQPF-UHFFFAOYSA-N
XLogP1.19
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.19
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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Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-dimethyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-dimethyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine (CID 21077589) is 4-N,6-N-dimethyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-dimethyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-dimethyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine is CNc1nc(SC)nc(NC)c1[N+](=O)[O-].
What is the InChIKey of 4-N,6-N-dimethyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is QLAVENGQJHGQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O2S/c1-8-5-4(12(13)14)6(9-2)11-7(10-5)15-3/h1-3H3,(H2,8,9,10,11).
What are the key properties of 4-N,6-N-dimethyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine?
4-N,6-N-dimethyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 229.26 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-dimethyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 21077589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).