2-methyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile

C13H20N4S — CID 55227286

IUPAC2-methyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile
SMILESCCCNC(C)(C#N)CCCSc1ccncn1
InChIInChI=1S/C13H20N4S/c1-3-7-17-13(2,10-14)6-4-9-18-12-5-8-15-11-16-12/h5,8,11,17H,3-4,6-7,9H2,1-2H3
InChIKeyWUUAPYQBSHQLAE-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.63
Rot. Bonds8

About 2-methyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile

2-methyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile (PubChem CID 55227286) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 2-methyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile.

Molecular Properties

Compound Name2-methyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile
PubChem CID55227286
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name2-methyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile
SMILESCCCNC(C)(C#N)CCCSc1ccncn1
InChIInChI=1S/C13H20N4S/c1-3-7-17-13(2,10-14)6-4-9-18-12-5-8-15-11-16-12/h5,8,11,17H,3-4,6-7,9H2,1-2H3
InChIKeyWUUAPYQBSHQLAE-UHFFFAOYSA-N
XLogP2.63
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.63
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

CID 56778
CID 56778
CID 54036039
CID 54036039
CID 238737
CID 238737
CID 54598821
CID 54598821
CID 63696083
CID 63696083
CID 63697099
CID 63697099
CID 63697860
CID 63697860
CID 54604930
CID 54604930
CID 20137142
CID 20137142
CID 58336921
CID 58336921
CID 58684040
CID 58684040
CID 58684602
CID 58684602

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile?
The IUPAC name of 2-methyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile (CID 55227286) is 2-methyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile.
What is the SMILES notation for 2-methyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile?
The canonical SMILES for 2-methyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile is CCCNC(C)(C#N)CCCSc1ccncn1.
What is the InChIKey of 2-methyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile?
The InChIKey is WUUAPYQBSHQLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-3-7-17-13(2,10-14)6-4-9-18-12-5-8-15-11-16-12/h5,8,11,17H,3-4,6-7,9H2,1-2H3.
What are the key properties of 2-methyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile?
2-methyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile has a molecular weight of 264.40 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile is sourced from PubChem (CID 55227286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).