N'-[[2-(1,1-difluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine

C9H14F2N4S — CID 70251383

IUPACN'-[[2-(1,1-difluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine
SMILESCC(F)(F)Sc1ncc(CNCCN)cn1
InChIInChI=1S/C9H14F2N4S/c1-9(10,11)16-8-14-5-7(6-15-8)4-13-3-2-12/h5-6,13H,2-4,12H2,1H3
InChIKeyXPGJCMAQMRBHCN-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.23
Rot. Bonds6

About N'-[[2-(1,1-difluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine

N'-[[2-(1,1-difluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine (PubChem CID 70251383) has the molecular formula C9H14F2N4S and a molecular weight of 248.30 g/mol. Its IUPAC name is N'-[[2-(1,1-difluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[2-(1,1-difluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine
PubChem CID70251383
Molecular FormulaC9H14F2N4S
Molecular Weight248.30 g/mol
Exact Mass248.09
IUPAC NameN'-[[2-(1,1-difluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine
SMILESCC(F)(F)Sc1ncc(CNCCN)cn1
InChIInChI=1S/C9H14F2N4S/c1-9(10,11)16-8-14-5-7(6-15-8)4-13-3-2-12/h5-6,13H,2-4,12H2,1H3
InChIKeyXPGJCMAQMRBHCN-UHFFFAOYSA-N
XLogP1.23
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-[[2-(1,1-difluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine 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 N'-[[2-(1,1-difluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[[2-(1,1-difluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine (CID 70251383) is N'-[[2-(1,1-difluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[2-(1,1-difluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[2-(1,1-difluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine is CC(F)(F)Sc1ncc(CNCCN)cn1.
What is the InChIKey of N'-[[2-(1,1-difluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine?
The InChIKey is XPGJCMAQMRBHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N4S/c1-9(10,11)16-8-14-5-7(6-15-8)4-13-3-2-12/h5-6,13H,2-4,12H2,1H3.
What are the key properties of N'-[[2-(1,1-difluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine?
N'-[[2-(1,1-difluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine has a molecular weight of 248.30 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(1,1-difluoroethylsulfanyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 70251383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).