ethane;2-[[2-(ethylamino)-6-oxo-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrimidin-1-yl]methyl]benzonitrile

C21H28N4OS — CID 143550039

IUPACethane;2-[[2-(ethylamino)-6-oxo-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrimidin-1-yl]methyl]benzonitrile
SMILESCC.CCNc1ncc(C#CS(C)(C)C)c(=O)n1Cc1ccccc1C#N
InChIInChI=1S/C19H22N4OS.C2H6/c1-5-21-19-22-13-16(10-11-25(2,3)4)18(24)23(19)14-17-9-7-6-8-15(17)12-20;1-2/h6-9,13H,5,14H2,1-4H3,(H,21,22);1-2H3
InChIKeyVQJYCANLGYFCQG-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.62
Rot. Bonds4

About ethane;2-[[2-(ethylamino)-6-oxo-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrimidin-1-yl]methyl]benzonitrile

ethane;2-[[2-(ethylamino)-6-oxo-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrimidin-1-yl]methyl]benzonitrile (PubChem CID 143550039) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is ethane;2-[[2-(ethylamino)-6-oxo-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Nameethane;2-[[2-(ethylamino)-6-oxo-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrimidin-1-yl]methyl]benzonitrile
PubChem CID143550039
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Nameethane;2-[[2-(ethylamino)-6-oxo-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrimidin-1-yl]methyl]benzonitrile
SMILESCC.CCNc1ncc(C#CS(C)(C)C)c(=O)n1Cc1ccccc1C#N
InChIInChI=1S/C19H22N4OS.C2H6/c1-5-21-19-22-13-16(10-11-25(2,3)4)18(24)23(19)14-17-9-7-6-8-15(17)12-20;1-2/h6-9,13H,5,14H2,1-4H3,(H,21,22);1-2H3
InChIKeyVQJYCANLGYFCQG-UHFFFAOYSA-N
XLogP3.62
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;2-[[2-(ethylamino)-6-oxo-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrimidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

2-[(2-chloro-5-ethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 11242782
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 66309231
2-[[2-(propylamino)benzimidazol-1-yl]methyl]benzonitrile
CID 82359718
2-[[3-[(2-cyanophenyl)methyl]-2-oxo-4,5-di(propan-2-yl)imidazol-1-yl]methyl]benzonitrile
CID 67587182
2-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 11414643
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile
CID 24696417
2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile
CID 106548669
2-[(5-bromo-4-tert-butyl-2-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 50941641
2-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile
CID 103218527
2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 66309611
2-[[2-(3-aminopiperidin-1-yl)-5-ethynyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 72953043

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[2-(ethylamino)-6-oxo-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of ethane;2-[[2-(ethylamino)-6-oxo-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrimidin-1-yl]methyl]benzonitrile (CID 143550039) is ethane;2-[[2-(ethylamino)-6-oxo-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for ethane;2-[[2-(ethylamino)-6-oxo-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for ethane;2-[[2-(ethylamino)-6-oxo-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrimidin-1-yl]methyl]benzonitrile is CC.CCNc1ncc(C#CS(C)(C)C)c(=O)n1Cc1ccccc1C#N.
What is the InChIKey of ethane;2-[[2-(ethylamino)-6-oxo-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is VQJYCANLGYFCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS.C2H6/c1-5-21-19-22-13-16(10-11-25(2,3)4)18(24)23(19)14-17-9-7-6-8-15(17)12-20;1-2/h6-9,13H,5,14H2,1-4H3,(H,21,22);1-2H3.
What are the key properties of ethane;2-[[2-(ethylamino)-6-oxo-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrimidin-1-yl]methyl]benzonitrile?
ethane;2-[[2-(ethylamino)-6-oxo-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 384.55 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[2-(ethylamino)-6-oxo-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 143550039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).