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

C13H18N4S — CID 55227288

IUPAC2-(cyclopropylamino)-2-methyl-5-pyrimidin-4-ylsulfanylpentanenitrile
SMILESCC(C#N)(CCCSc1ccncn1)NC1CC1
InChIInChI=1S/C13H18N4S/c1-13(9-14,17-11-3-4-11)6-2-8-18-12-5-7-15-10-16-12/h5,7,10-11,17H,2-4,6,8H2,1H3
InChIKeySWKZCAKTTKYFNQ-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.38
Rot. Bonds7

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

2-(cyclopropylamino)-2-methyl-5-pyrimidin-4-ylsulfanylpentanenitrile (PubChem CID 55227288) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-5-pyrimidin-4-ylsulfanylpentanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-5-pyrimidin-4-ylsulfanylpentanenitrile
PubChem CID55227288
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name2-(cyclopropylamino)-2-methyl-5-pyrimidin-4-ylsulfanylpentanenitrile
SMILESCC(C#N)(CCCSc1ccncn1)NC1CC1
InChIInChI=1S/C13H18N4S/c1-13(9-14,17-11-3-4-11)6-2-8-18-12-5-7-15-10-16-12/h5,7,10-11,17H,2-4,6,8H2,1H3
InChIKeySWKZCAKTTKYFNQ-UHFFFAOYSA-N
XLogP2.38
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-methyl-5-pyrimidin-4-ylsulfanylpentanenitrile?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-5-pyrimidin-4-ylsulfanylpentanenitrile (CID 55227288) is 2-(cyclopropylamino)-2-methyl-5-pyrimidin-4-ylsulfanylpentanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-5-pyrimidin-4-ylsulfanylpentanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-5-pyrimidin-4-ylsulfanylpentanenitrile is CC(C#N)(CCCSc1ccncn1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-5-pyrimidin-4-ylsulfanylpentanenitrile?
The InChIKey is SWKZCAKTTKYFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-13(9-14,17-11-3-4-11)6-2-8-18-12-5-7-15-10-16-12/h5,7,10-11,17H,2-4,6,8H2,1H3.
What are the key properties of 2-(cyclopropylamino)-2-methyl-5-pyrimidin-4-ylsulfanylpentanenitrile?
2-(cyclopropylamino)-2-methyl-5-pyrimidin-4-ylsulfanylpentanenitrile has a molecular weight of 262.38 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-5-pyrimidin-4-ylsulfanylpentanenitrile is sourced from PubChem (CID 55227288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).