2-hept-6-enylsulfanylpyrimidine-4,6-diamine

C11H18N4S — CID 107007383

IUPAC2-hept-6-enylsulfanylpyrimidine-4,6-diamine
SMILESC=CCCCCCSc1nc(N)cc(N)n1
InChIInChI=1S/C11H18N4S/c1-2-3-4-5-6-7-16-11-14-9(12)8-10(13)15-11/h2,8H,1,3-7H2,(H4,12,13,14,15)
InChIKeyWPTRGWIYFNDBOI-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.48
Rot. Bonds7

About 2-hept-6-enylsulfanylpyrimidine-4,6-diamine

2-hept-6-enylsulfanylpyrimidine-4,6-diamine (PubChem CID 107007383) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-hept-6-enylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-hept-6-enylsulfanylpyrimidine-4,6-diamine
PubChem CID107007383
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name2-hept-6-enylsulfanylpyrimidine-4,6-diamine
SMILESC=CCCCCCSc1nc(N)cc(N)n1
InChIInChI=1S/C11H18N4S/c1-2-3-4-5-6-7-16-11-14-9(12)8-10(13)15-11/h2,8H,1,3-7H2,(H4,12,13,14,15)
InChIKeyWPTRGWIYFNDBOI-UHFFFAOYSA-N
XLogP2.48
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hept-6-enylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-hept-6-enylsulfanylpyrimidine-4,6-diamine (CID 107007383) is 2-hept-6-enylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-hept-6-enylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-hept-6-enylsulfanylpyrimidine-4,6-diamine is C=CCCCCCSc1nc(N)cc(N)n1.
What is the InChIKey of 2-hept-6-enylsulfanylpyrimidine-4,6-diamine?
The InChIKey is WPTRGWIYFNDBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-2-3-4-5-6-7-16-11-14-9(12)8-10(13)15-11/h2,8H,1,3-7H2,(H4,12,13,14,15).
What are the key properties of 2-hept-6-enylsulfanylpyrimidine-4,6-diamine?
2-hept-6-enylsulfanylpyrimidine-4,6-diamine has a molecular weight of 238.36 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-6-enylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 107007383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).