2,4-bis(butylamino)-6-methylsulfanylpyrimidine-5-carbonitrile

C14H23N5S — CID 10979260

IUPAC2,4-bis(butylamino)-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCCCCNc1nc(NCCCC)c(C#N)c(SC)n1
InChIInChI=1S/C14H23N5S/c1-4-6-8-16-12-11(10-15)13(20-3)19-14(18-12)17-9-7-5-2/h4-9H2,1-3H3,(H2,16,17,18,19)
InChIKeyWADYCMCYMQZOLX-UHFFFAOYSA-N
MW293.44 g/mol
LogP3.49
Rot. Bonds9

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

2,4-bis(butylamino)-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 10979260) has the molecular formula C14H23N5S and a molecular weight of 293.44 g/mol. Its IUPAC name is 2,4-bis(butylamino)-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-bis(butylamino)-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID10979260
Molecular FormulaC14H23N5S
Molecular Weight293.44 g/mol
Exact Mass293.17
IUPAC Name2,4-bis(butylamino)-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCCCCNc1nc(NCCCC)c(C#N)c(SC)n1
InChIInChI=1S/C14H23N5S/c1-4-6-8-16-12-11(10-15)13(20-3)19-14(18-12)17-9-7-5-2/h4-9H2,1-3H3,(H2,16,17,18,19)
InChIKeyWADYCMCYMQZOLX-UHFFFAOYSA-N
XLogP3.49
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
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 2,4-bis(butylamino)-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2,4-bis(butylamino)-6-methylsulfanylpyrimidine-5-carbonitrile (CID 10979260) is 2,4-bis(butylamino)-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-bis(butylamino)-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-bis(butylamino)-6-methylsulfanylpyrimidine-5-carbonitrile is CCCCNc1nc(NCCCC)c(C#N)c(SC)n1.
What is the InChIKey of 2,4-bis(butylamino)-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is WADYCMCYMQZOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5S/c1-4-6-8-16-12-11(10-15)13(20-3)19-14(18-12)17-9-7-5-2/h4-9H2,1-3H3,(H2,16,17,18,19).
What are the key properties of 2,4-bis(butylamino)-6-methylsulfanylpyrimidine-5-carbonitrile?
2,4-bis(butylamino)-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 293.44 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(butylamino)-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 10979260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).