2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile

C12H18N4S — CID 55054042

IUPAC2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile
SMILESCc1ccnc(SCCCCC(C)(N)C#N)n1
InChIInChI=1S/C12H18N4S/c1-10-5-7-15-11(16-10)17-8-4-3-6-12(2,14)9-13/h5,7H,3-4,6,8,14H2,1-2H3
InChIKeyMNXGIIIUWZWCKU-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.29
Rot. Bonds6

About 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile

2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile (PubChem CID 55054042) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile.

Molecular Properties

Compound Name2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile
PubChem CID55054042
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile
SMILESCc1ccnc(SCCCCC(C)(N)C#N)n1
InChIInChI=1S/C12H18N4S/c1-10-5-7-15-11(16-10)17-8-4-3-6-12(2,14)9-13/h5,7H,3-4,6,8,14H2,1-2H3
InChIKeyMNXGIIIUWZWCKU-UHFFFAOYSA-N
XLogP2.29
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Isopropylthio-6-methylpyrimidine
CID 58337003
4-Methyl-2-cyanomethylthiopyrimidine
CID 15938135
N-(1-cyanocyclopentyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 33753049
N-(1-cyanocyclohexyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 43044530
1,1,1-Trifluoro-2-(4-methylpyrimidin-2-yl)sulfanylpentan-3-amine
CID 62267143
4,4,4-Trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylbutan-2-amine
CID 62267313
3,3,3-Trifluoro-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine
CID 62267487
4,4,4-Trifluoro-3-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine
CID 62269444
2-Hept-6-en-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine
CID 75442785
2-[(2S)-hept-6-en-2-yl]sulfanyl-4-(trifluoromethyl)pyrimidine
CID 97257023
2-[(2R)-hept-6-en-2-yl]sulfanyl-4-(trifluoromethyl)pyrimidine
CID 97257024
3,3,3-Trifluoro-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]propanenitrile
CID 103371231

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile?
The IUPAC name of 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile (CID 55054042) is 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile.
What is the SMILES notation for 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile?
The canonical SMILES for 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile is Cc1ccnc(SCCCCC(C)(N)C#N)n1.
What is the InChIKey of 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile?
The InChIKey is MNXGIIIUWZWCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-10-5-7-15-11(16-10)17-8-4-3-6-12(2,14)9-13/h5,7H,3-4,6,8,14H2,1-2H3.
What are the key properties of 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile?
2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile has a molecular weight of 250.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile is sourced from PubChem (CID 55054042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).