4-methylsulfanyl-2-(pentylamino)pyrimidine-5-carbonitrile

C11H16N4S — CID 70982911

IUPAC4-methylsulfanyl-2-(pentylamino)pyrimidine-5-carbonitrile
SMILESCCCCCNc1ncc(C#N)c(SC)n1
InChIInChI=1S/C11H16N4S/c1-3-4-5-6-13-11-14-8-9(7-12)10(15-11)16-2/h8H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyMXIKKBZXEHSBGK-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.67
Rot. Bonds6

About 4-methylsulfanyl-2-(pentylamino)pyrimidine-5-carbonitrile

4-methylsulfanyl-2-(pentylamino)pyrimidine-5-carbonitrile (PubChem CID 70982911) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(pentylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-methylsulfanyl-2-(pentylamino)pyrimidine-5-carbonitrile
PubChem CID70982911
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC Name4-methylsulfanyl-2-(pentylamino)pyrimidine-5-carbonitrile
SMILESCCCCCNc1ncc(C#N)c(SC)n1
InChIInChI=1S/C11H16N4S/c1-3-4-5-6-13-11-14-8-9(7-12)10(15-11)16-2/h8H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyMXIKKBZXEHSBGK-UHFFFAOYSA-N
XLogP2.67
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.67
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 4-methylsulfanyl-2-(pentylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-methylsulfanyl-2-(pentylamino)pyrimidine-5-carbonitrile (CID 70982911) is 4-methylsulfanyl-2-(pentylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-methylsulfanyl-2-(pentylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-methylsulfanyl-2-(pentylamino)pyrimidine-5-carbonitrile is CCCCCNc1ncc(C#N)c(SC)n1.
What is the InChIKey of 4-methylsulfanyl-2-(pentylamino)pyrimidine-5-carbonitrile?
The InChIKey is MXIKKBZXEHSBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c1-3-4-5-6-13-11-14-8-9(7-12)10(15-11)16-2/h8H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of 4-methylsulfanyl-2-(pentylamino)pyrimidine-5-carbonitrile?
4-methylsulfanyl-2-(pentylamino)pyrimidine-5-carbonitrile has a molecular weight of 236.34 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(pentylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 70982911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).