4-amino-2-hexylsulfanylpyrimidine-5-carbonitrile

C11H16N4S — CID 651355

IUPAC4-amino-2-hexylsulfanylpyrimidine-5-carbonitrile
SMILESCCCCCCSc1ncc(C#N)c(N)n1
InChIInChI=1S/C11H16N4S/c1-2-3-4-5-6-16-11-14-8-9(7-12)10(13)15-11/h8H,2-6H2,1H3,(H2,13,14,15)
InChIKeyXJPGUJFEBPPBMM-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.60
Rot. Bonds6

About 4-amino-2-hexylsulfanylpyrimidine-5-carbonitrile

4-amino-2-hexylsulfanylpyrimidine-5-carbonitrile (PubChem CID 651355) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-amino-2-hexylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-hexylsulfanylpyrimidine-5-carbonitrile
PubChem CID651355
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC Name4-amino-2-hexylsulfanylpyrimidine-5-carbonitrile
SMILESCCCCCCSc1ncc(C#N)c(N)n1
InChIInChI=1S/C11H16N4S/c1-2-3-4-5-6-16-11-14-8-9(7-12)10(13)15-11/h8H,2-6H2,1H3,(H2,13,14,15)
InChIKeyXJPGUJFEBPPBMM-UHFFFAOYSA-N
XLogP2.60
TPSA75.59 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 ≤ 52.60
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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Related Compounds

4-Amino-2-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 295757
2-Methyl-5-{[(5-methyl-2-pyrimidinyl)thio]methyl}-4-pyrimidinamine
CID 1251567
2-(Methylsulfanyl)pyrimidine-5-carbonitrile
CID 13114184
(4-Amino-5-cyano-pyrimidin-2-ylsulfanyl)-acetic acid methyl ester
CID 654062
2-(Allylsulfanyl)-4-amino-5-pyrimidinecarbonitrile
CID 1772898
4-Amino-2-(ethylthio)-5-pyrimidinecarbonitrile
CID 9550174
5-Methyl-2-(methylthio)-4-pyrimidinamine
CID 593218
4-Amino-2-(methanesulfonyl)pyrimidine-5-carbonitrile
CID 16091985
N'-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-hydroxymethanimidamide
CID 9877733
Ethyl [(4-amino-5-cyanopyrimidin-2-YL)thio]acetate
CID 8809241
2-Ethylsulfanyl-5-fluoropyrimidin-4-amine
CID 53912862
2-N-[(1R)-1-[dimethyl(sulfanyl)-lambda4-sulfanyl]propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 154988494

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-hexylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-hexylsulfanylpyrimidine-5-carbonitrile (CID 651355) is 4-amino-2-hexylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-hexylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-hexylsulfanylpyrimidine-5-carbonitrile is CCCCCCSc1ncc(C#N)c(N)n1.
What is the InChIKey of 4-amino-2-hexylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is XJPGUJFEBPPBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c1-2-3-4-5-6-16-11-14-8-9(7-12)10(13)15-11/h8H,2-6H2,1H3,(H2,13,14,15).
What are the key properties of 4-amino-2-hexylsulfanylpyrimidine-5-carbonitrile?
4-amino-2-hexylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 236.34 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-hexylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 651355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).