3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile

C12H17N3OS — CID 135906794

IUPAC3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile
SMILESCCCc1cc(=O)[nH]c(SC(CC)CC#N)n1
InChIInChI=1S/C12H17N3OS/c1-3-5-9-8-11(16)15-12(14-9)17-10(4-2)6-7-13/h8,10H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyQZCTZDVOPLXOFE-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.51
Rot. Bonds6

About 3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile

3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile (PubChem CID 135906794) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile.

Molecular Properties

Compound Name3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile
PubChem CID135906794
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile
SMILESCCCc1cc(=O)[nH]c(SC(CC)CC#N)n1
InChIInChI=1S/C12H17N3OS/c1-3-5-9-8-11(16)15-12(14-9)17-10(4-2)6-7-13/h8,10H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyQZCTZDVOPLXOFE-UHFFFAOYSA-N
XLogP2.51
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 135987826
(2S)-3-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanenitrile
CID 135739433
2-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135940499
(2S)-N-carbamoyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135720220
2-methyl-6-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carbonitrile
CID 137013863
4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one
CID 136680347
(2S)-N-cyclopropyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135720241
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]cycloheptane-1-carbonitrile
CID 135932244
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852
2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136886237
2-methyl-4-propyl-1H-pyrimidin-6-one
CID 135624230
4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one
CID 136685059

Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile?
The IUPAC name of 3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile (CID 135906794) is 3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile.
What is the SMILES notation for 3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile?
The canonical SMILES for 3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile is CCCc1cc(=O)[nH]c(SC(CC)CC#N)n1.
What is the InChIKey of 3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile?
The InChIKey is QZCTZDVOPLXOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-3-5-9-8-11(16)15-12(14-9)17-10(4-2)6-7-13/h8,10H,3-6H2,1-2H3,(H,14,15,16).
What are the key properties of 3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile?
3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile has a molecular weight of 251.35 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile is sourced from PubChem (CID 135906794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).