4-amino-2-hexadecylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile

C22H38N4S2 — CID 71446378

IUPAC4-amino-2-hexadecylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCCCCCCCCCCCCCCCCSc1nc(N)c(C#N)c(SC)n1
InChIInChI=1S/C22H38N4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-22-25-20(24)19(18-23)21(26-22)27-2/h3-17H2,1-2H3,(H2,24,25,26)
InChIKeyYMBLNZAHQLWTPV-UHFFFAOYSA-N
MW422.71 g/mol
LogP7.23
Rot. Bonds17

About 4-amino-2-hexadecylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile

4-amino-2-hexadecylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 71446378) has the molecular formula C22H38N4S2 and a molecular weight of 422.71 g/mol. Its IUPAC name is 4-amino-2-hexadecylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-hexadecylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID71446378
Molecular FormulaC22H38N4S2
Molecular Weight422.71 g/mol
Exact Mass422.25
IUPAC Name4-amino-2-hexadecylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCCCCCCCCCCCCCCCCSc1nc(N)c(C#N)c(SC)n1
InChIInChI=1S/C22H38N4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-22-25-20(24)19(18-23)21(26-22)27-2/h3-17H2,1-2H3,(H2,24,25,26)
InChIKeyYMBLNZAHQLWTPV-UHFFFAOYSA-N
XLogP7.23
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.71
LogP ≤ 57.23
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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Related Compounds

4-Amino-2-methyl-6-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 2726800
5-Pyrimidinecarbonitrile, 4-amino-2,6-bis(methylthio)-
CID 820634
Sodium 2-amino-4-methylthio-5-cyanopyrimidine-6-thiolate
CID 4778788
2-Amino-4-methylthio-6-prop-2-enylthiopyrimidine-5-carbonitrile
CID 4534985
4-Amino-2-hexylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 10902084
4-Amino-2-tert-butylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 11345831
4-Amino-2-(6-hydroxyhexylsulfanyl)-6-methylsulfanylpyrimidine-5-carbonitrile
CID 15370314
2-Amino-5-cyano-6-methylsulfanylpyrimidine-4-thiolate
CID 1714097
5-Pyrimidinecarbonitrile, 2-amino-4,6-bis(methylthio)-
CID 4778754
4-Amino-2-(butylthio)-6-(methylthio)pyrimidine-5-carbonitrile
CID 11207546
4-Amino-2-ethylsulfanyl-6-methylsulfanyl-pyrimidine-5-carbonitrile
CID 11447482
4-Amino-2-chloro-6-(methylthio)pyrimidine-5-carbonitrile
CID 11830458

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-hexadecylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-hexadecylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile (CID 71446378) is 4-amino-2-hexadecylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-hexadecylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-hexadecylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile is CCCCCCCCCCCCCCCCSc1nc(N)c(C#N)c(SC)n1.
What is the InChIKey of 4-amino-2-hexadecylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is YMBLNZAHQLWTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-22-25-20(24)19(18-23)21(26-22)27-2/h3-17H2,1-2H3,(H2,24,25,26).
What are the key properties of 4-amino-2-hexadecylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
4-amino-2-hexadecylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 422.71 g/mol, XLogP of 7.23, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-hexadecylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 71446378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).