3-[2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol

C11H19N5O3S — CID 106311779

IUPAC3-[2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESCCNc1ncc([N+](=O)[O-])c(NCCSCCCO)n1
InChIInChI=1S/C11H19N5O3S/c1-2-12-11-14-8-9(16(18)19)10(15-11)13-4-7-20-6-3-5-17/h8,17H,2-7H2,1H3,(H2,12,13,14,15)
InChIKeyDWBVHODBZABMAW-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.34
Rot. Bonds10

About 3-[2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol

3-[2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol (PubChem CID 106311779) has the molecular formula C11H19N5O3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
PubChem CID106311779
Molecular FormulaC11H19N5O3S
Molecular Weight301.37 g/mol
Exact Mass301.12
IUPAC Name3-[2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESCCNc1ncc([N+](=O)[O-])c(NCCSCCCO)n1
InChIInChI=1S/C11H19N5O3S/c1-2-12-11-14-8-9(16(18)19)10(15-11)13-4-7-20-6-3-5-17/h8,17H,2-7H2,1H3,(H2,12,13,14,15)
InChIKeyDWBVHODBZABMAW-UHFFFAOYSA-N
XLogP1.34
TPSA113.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze 3-[2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol (CID 106311779) is 3-[2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol is CCNc1ncc([N+](=O)[O-])c(NCCSCCCO)n1.
What is the InChIKey of 3-[2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The InChIKey is DWBVHODBZABMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3S/c1-2-12-11-14-8-9(16(18)19)10(15-11)13-4-7-20-6-3-5-17/h8,17H,2-7H2,1H3,(H2,12,13,14,15).
What are the key properties of 3-[2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
3-[2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol has a molecular weight of 301.37 g/mol, XLogP of 1.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106311779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).