5-nitro-6-N-propyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine

C11H17N5O2S — CID 103065276

IUPAC5-nitro-6-N-propyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NC2CCSC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O2S/c1-2-4-12-10-9(16(17)18)11(14-7-13-10)15-8-3-5-19-6-8/h7-8H,2-6H2,1H3,(H2,12,13,14,15)
InChIKeyDUYMVTYGGRDXET-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.12
Rot. Bonds6

About 5-nitro-6-N-propyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine

5-nitro-6-N-propyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine (PubChem CID 103065276) has the molecular formula C11H17N5O2S and a molecular weight of 283.36 g/mol. Its IUPAC name is 5-nitro-6-N-propyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-6-N-propyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine
PubChem CID103065276
Molecular FormulaC11H17N5O2S
Molecular Weight283.36 g/mol
Exact Mass283.11
IUPAC Name5-nitro-6-N-propyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NC2CCSC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O2S/c1-2-4-12-10-9(16(17)18)11(14-7-13-10)15-8-3-5-19-6-8/h7-8H,2-6H2,1H3,(H2,12,13,14,15)
InChIKeyDUYMVTYGGRDXET-UHFFFAOYSA-N
XLogP2.12
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.12
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

4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 114541985
6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine
CID 113249982
4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80820740
N-cyclopropyl-2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetamide
CID 80775447
5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine
CID 103065347
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487265
4-N-cyclohexyl-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23487712
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
6-(2-tert-butylhydrazinyl)-5-nitro-N-propylpyrimidin-4-amine
CID 23487405
6-N,5-diethyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine
CID 103065273

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-N-propyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-6-N-propyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine (CID 103065276) is 5-nitro-6-N-propyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-6-N-propyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-6-N-propyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine is CCCNc1ncnc(NC2CCSC2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-6-N-propyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine?
The InChIKey is DUYMVTYGGRDXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2S/c1-2-4-12-10-9(16(17)18)11(14-7-13-10)15-8-3-5-19-6-8/h7-8H,2-6H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-nitro-6-N-propyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine?
5-nitro-6-N-propyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine has a molecular weight of 283.36 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-N-propyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 103065276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).