4-amino-6-methylsulfanyl-2-pentylsulfanylpyrimidine-5-carbonitrile

C11H16N4S2 — CID 141412378

IUPAC4-amino-6-methylsulfanyl-2-pentylsulfanylpyrimidine-5-carbonitrile
SMILESCCCCCSc1nc(N)c(C#N)c(SC)n1
InChIInChI=1S/C11H16N4S2/c1-3-4-5-6-17-11-14-9(13)8(7-12)10(15-11)16-2/h3-6H2,1-2H3,(H2,13,14,15)
InChIKeyFXAQFVBCCZLKDP-UHFFFAOYSA-N
MW268.41 g/mol
LogP2.93
Rot. Bonds6

About 4-amino-6-methylsulfanyl-2-pentylsulfanylpyrimidine-5-carbonitrile

4-amino-6-methylsulfanyl-2-pentylsulfanylpyrimidine-5-carbonitrile (PubChem CID 141412378) has the molecular formula C11H16N4S2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 4-amino-6-methylsulfanyl-2-pentylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-methylsulfanyl-2-pentylsulfanylpyrimidine-5-carbonitrile
PubChem CID141412378
Molecular FormulaC11H16N4S2
Molecular Weight268.41 g/mol
Exact Mass268.08
IUPAC Name4-amino-6-methylsulfanyl-2-pentylsulfanylpyrimidine-5-carbonitrile
SMILESCCCCCSc1nc(N)c(C#N)c(SC)n1
InChIInChI=1S/C11H16N4S2/c1-3-4-5-6-17-11-14-9(13)8(7-12)10(15-11)16-2/h3-6H2,1-2H3,(H2,13,14,15)
InChIKeyFXAQFVBCCZLKDP-UHFFFAOYSA-N
XLogP2.93
TPSA75.59 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 ≤ 52.93
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

2-Amino-4-(2-cyclohexen-1-ylthio)-6-(methylthio)-5-pyrimidinecarbonitrile
CID 2962002
2-Amino-4-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-6-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 689226
4-Chloro-2-ethylsulfanyl-6-methylsulfanyl-pyrimidine-5-carbonitrile
CID 507188
4-Amino-2-methyl-6-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 2726800
4-Amino-2-(3-methyl-2-oxobutylthio)-6-methylthiopyrimidine-5-carbonitrile
CID 722113
2-(2-Amino-5-cyano-6-methylthiopyrimidin-4-ylthio)acetamide
CID 4353539
5-Pyrimidinecarbonitrile, 4-amino-2,6-bis(methylthio)-
CID 820634
Sodium 2-amino-4-methylthio-5-cyanopyrimidine-6-thiolate
CID 4778788
4-Amino-6-methylsulfanyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 2746109
4-Amino-2-(hexadecylsulfanyl)-6-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 71446378
2-Amino-4-methylthio-6-prop-2-enylthiopyrimidine-5-carbonitrile
CID 4534985
2-Amino-4-methylsulfanyl-6-piperidin-1-ylpyrimidine-5-carbonitrile
CID 15744710

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-methylsulfanyl-2-pentylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-methylsulfanyl-2-pentylsulfanylpyrimidine-5-carbonitrile (CID 141412378) is 4-amino-6-methylsulfanyl-2-pentylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-methylsulfanyl-2-pentylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-methylsulfanyl-2-pentylsulfanylpyrimidine-5-carbonitrile is CCCCCSc1nc(N)c(C#N)c(SC)n1.
What is the InChIKey of 4-amino-6-methylsulfanyl-2-pentylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is FXAQFVBCCZLKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S2/c1-3-4-5-6-17-11-14-9(13)8(7-12)10(15-11)16-2/h3-6H2,1-2H3,(H2,13,14,15).
What are the key properties of 4-amino-6-methylsulfanyl-2-pentylsulfanylpyrimidine-5-carbonitrile?
4-amino-6-methylsulfanyl-2-pentylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 268.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-methylsulfanyl-2-pentylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 141412378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).