2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol

C10H16N4O3S — CID 113374057

IUPAC2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
SMILESCCCNc1ncnc(SC(C)CO)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O3S/c1-3-4-11-9-8(14(16)17)10(13-6-12-9)18-7(2)5-15/h6-7,15H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyLLOYLCQGFBMYBJ-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.68
Rot. Bonds7

About 2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol

2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol (PubChem CID 113374057) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
PubChem CID113374057
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
SMILESCCCNc1ncnc(SC(C)CO)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O3S/c1-3-4-11-9-8(14(16)17)10(13-6-12-9)18-7(2)5-15/h6-7,15H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyLLOYLCQGFBMYBJ-UHFFFAOYSA-N
XLogP1.68
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.68
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

2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol
CID 80842461
3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol
CID 80927305
6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 80883011
6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 23487363
5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324058
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine
CID 80887407
6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 80886211
4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide
CID 80791731
5-nitro-6-propoxy-N-propylpyrimidin-4-amine
CID 80866918
4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839278
6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 82008983

Frequently Asked Questions

What is the IUPAC name of 2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol?
The IUPAC name of 2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol (CID 113374057) is 2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol.
What is the SMILES notation for 2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol?
The canonical SMILES for 2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol is CCCNc1ncnc(SC(C)CO)c1[N+](=O)[O-].
What is the InChIKey of 2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol?
The InChIKey is LLOYLCQGFBMYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-3-4-11-9-8(14(16)17)10(13-6-12-9)18-7(2)5-15/h6-7,15H,3-5H2,1-2H3,(H,11,12,13).
What are the key properties of 2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol?
2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol has a molecular weight of 272.33 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol is sourced from PubChem (CID 113374057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).