2-cyclopropyl-2-(methylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile

C11H14N4OS — CID 63908641

IUPAC2-cyclopropyl-2-(methylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile
SMILESCNC(C#N)(CSc1nccc(=O)[nH]1)C1CC1
InChIInChI=1S/C11H14N4OS/c1-13-11(6-12,8-2-3-8)7-17-10-14-5-4-9(16)15-10/h4-5,8,13H,2-3,7H2,1H3,(H,14,15,16)
InChIKeyMGSOWYQDRZAWDE-UHFFFAOYSA-N
MW250.33 g/mol
LogP0.75
Rot. Bonds5

About 2-cyclopropyl-2-(methylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile

2-cyclopropyl-2-(methylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile (PubChem CID 63908641) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 2-cyclopropyl-2-(methylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-(methylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile
PubChem CID63908641
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name2-cyclopropyl-2-(methylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile
SMILESCNC(C#N)(CSc1nccc(=O)[nH]1)C1CC1
InChIInChI=1S/C11H14N4OS/c1-13-11(6-12,8-2-3-8)7-17-10-14-5-4-9(16)15-10/h4-5,8,13H,2-3,7H2,1H3,(H,14,15,16)
InChIKeyMGSOWYQDRZAWDE-UHFFFAOYSA-N
XLogP0.75
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(methylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile?
The IUPAC name of 2-cyclopropyl-2-(methylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile (CID 63908641) is 2-cyclopropyl-2-(methylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 2-cyclopropyl-2-(methylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile?
The canonical SMILES for 2-cyclopropyl-2-(methylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile is CNC(C#N)(CSc1nccc(=O)[nH]1)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(methylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile?
The InChIKey is MGSOWYQDRZAWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-13-11(6-12,8-2-3-8)7-17-10-14-5-4-9(16)15-10/h4-5,8,13H,2-3,7H2,1H3,(H,14,15,16).
What are the key properties of 2-cyclopropyl-2-(methylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile?
2-cyclopropyl-2-(methylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile has a molecular weight of 250.33 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(methylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 63908641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).