2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile

C12H17N3S — CID 65257502

IUPAC2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile
SMILESCc1ccnc(SCCCC(C)(C)C#N)n1
InChIInChI=1S/C12H17N3S/c1-10-5-7-14-11(15-10)16-8-4-6-12(2,3)9-13/h5,7H,4,6,8H2,1-3H3
InChIKeyFYRSYFKPJVZMNO-UHFFFAOYSA-N
MW235.36 g/mol
LogP3.21
Rot. Bonds5

About 2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile

2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile (PubChem CID 65257502) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile
PubChem CID65257502
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile
SMILESCc1ccnc(SCCCC(C)(C)C#N)n1
InChIInChI=1S/C12H17N3S/c1-10-5-7-14-11(15-10)16-8-4-6-12(2,3)9-13/h5,7H,4,6,8H2,1-3H3
InChIKeyFYRSYFKPJVZMNO-UHFFFAOYSA-N
XLogP3.21
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[5-(4-methylpyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine
CID 166190130
2-(6-chlorohexylsulfanyl)-4-methylpyrimidine
CID 62268363
2,2-dimethyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid
CID 106714473
2-amino-2-ethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid
CID 106807473
2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62269087
methyl 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoate
CID 62268222
4-(4-methylpyrimidin-2-yl)sulfanyl-N-propan-2-ylbutan-1-amine
CID 62581708
ethyl 4-amino-2-(4-cyano-4-methylpentyl)sulfanylpyrimidine-5-carboxylate
CID 79489504
2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid
CID 106807470
2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)butan-1-ol
CID 64808380
4-methyl-2-(2-piperidin-4-ylethylsulfanyl)pyrimidine;hydrochloride
CID 72716663
2-methyl-2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-1-ol
CID 64807954

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile (CID 65257502) is 2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile is Cc1ccnc(SCCCC(C)(C)C#N)n1.
What is the InChIKey of 2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile?
The InChIKey is FYRSYFKPJVZMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-10-5-7-14-11(15-10)16-8-4-6-12(2,3)9-13/h5,7H,4,6,8H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile?
2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile has a molecular weight of 235.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile is sourced from PubChem (CID 65257502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).