4-(butylamino)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile

C11H16N4S2 — CID 11108370

IUPAC4-(butylamino)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile
SMILESCCCCNc1nc(SC)nc(SC)c1C#N
InChIInChI=1S/C11H16N4S2/c1-4-5-6-13-9-8(7-12)10(16-2)15-11(14-9)17-3/h4-6H2,1-3H3,(H,13,14,15)
InChIKeyXQXWHQGZDCXPAK-UHFFFAOYSA-N
MW268.41 g/mol
LogP3.00
Rot. Bonds6

About 4-(butylamino)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile

4-(butylamino)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 11108370) has the molecular formula C11H16N4S2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 4-(butylamino)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(butylamino)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID11108370
Molecular FormulaC11H16N4S2
Molecular Weight268.41 g/mol
Exact Mass268.08
IUPAC Name4-(butylamino)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile
SMILESCCCCNc1nc(SC)nc(SC)c1C#N
InChIInChI=1S/C11H16N4S2/c1-4-5-6-13-9-8(7-12)10(16-2)15-11(14-9)17-3/h4-6H2,1-3H3,(H,13,14,15)
InChIKeyXQXWHQGZDCXPAK-UHFFFAOYSA-N
XLogP3.00
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(butylamino)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(butylamino)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile (CID 11108370) is 4-(butylamino)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(butylamino)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(butylamino)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile is CCCCNc1nc(SC)nc(SC)c1C#N.
What is the InChIKey of 4-(butylamino)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is XQXWHQGZDCXPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S2/c1-4-5-6-13-9-8(7-12)10(16-2)15-11(14-9)17-3/h4-6H2,1-3H3,(H,13,14,15).
What are the key properties of 4-(butylamino)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile?
4-(butylamino)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 268.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 11108370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).