4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine

C11H19N5O2S — CID 80839278

IUPAC4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCCCSC)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O2S/c1-3-5-12-10-9(16(17)18)11(15-8-14-10)13-6-4-7-19-2/h8H,3-7H2,1-2H3,(H2,12,13,14,15)
InChIKeyAZAOQQXSSHLYRA-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.37
Rot. Bonds9

About 4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine

4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80839278) has the molecular formula C11H19N5O2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
PubChem CID80839278
Molecular FormulaC11H19N5O2S
Molecular Weight285.37 g/mol
Exact Mass285.13
IUPAC Name4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCCCSC)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O2S/c1-3-5-12-10-9(16(17)18)11(15-8-14-10)13-6-4-7-19-2/h8H,3-7H2,1-2H3,(H2,12,13,14,15)
InChIKeyAZAOQQXSSHLYRA-UHFFFAOYSA-N
XLogP2.37
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324058
4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 112667617
4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide
CID 80791731
4-N-(3-methylsulfanylpropyl)-6-N,5-dipropylpyrimidine-4,6-diamine
CID 80839154
6-(2-tert-butylhydrazinyl)-5-nitro-N-propylpyrimidin-4-amine
CID 23487405
6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23486771
N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23486807
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23486666
4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487265

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine (CID 80839278) is 4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(NCCCSC)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is AZAOQQXSSHLYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2S/c1-3-5-12-10-9(16(17)18)11(15-8-14-10)13-6-4-7-19-2/h8H,3-7H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 285.37 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80839278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).