2,5-dimethyl-7-pyrimidin-2-ylsulfanylhept-1-en-3-one

C13H18N2OS — CID 163744206

IUPAC2,5-dimethyl-7-pyrimidin-2-ylsulfanylhept-1-en-3-one
SMILESC=C(C)C(=O)CC(C)CCSc1ncccn1
InChIInChI=1S/C13H18N2OS/c1-10(2)12(16)9-11(3)5-8-17-13-14-6-4-7-15-13/h4,6-7,11H,1,5,8-9H2,2-3H3
InChIKeyLKKCWNGCOLDDAS-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.13
Rot. Bonds7

About 2,5-dimethyl-7-pyrimidin-2-ylsulfanylhept-1-en-3-one

2,5-dimethyl-7-pyrimidin-2-ylsulfanylhept-1-en-3-one (PubChem CID 163744206) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2,5-dimethyl-7-pyrimidin-2-ylsulfanylhept-1-en-3-one.

Molecular Properties

Compound Name2,5-dimethyl-7-pyrimidin-2-ylsulfanylhept-1-en-3-one
PubChem CID163744206
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2,5-dimethyl-7-pyrimidin-2-ylsulfanylhept-1-en-3-one
SMILESC=C(C)C(=O)CC(C)CCSc1ncccn1
InChIInChI=1S/C13H18N2OS/c1-10(2)12(16)9-11(3)5-8-17-13-14-6-4-7-15-13/h4,6-7,11H,1,5,8-9H2,2-3H3
InChIKeyLKKCWNGCOLDDAS-UHFFFAOYSA-N
XLogP3.13
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-7-pyrimidin-2-ylsulfanylhept-1-en-3-one?
The IUPAC name of 2,5-dimethyl-7-pyrimidin-2-ylsulfanylhept-1-en-3-one (CID 163744206) is 2,5-dimethyl-7-pyrimidin-2-ylsulfanylhept-1-en-3-one.
What is the SMILES notation for 2,5-dimethyl-7-pyrimidin-2-ylsulfanylhept-1-en-3-one?
The canonical SMILES for 2,5-dimethyl-7-pyrimidin-2-ylsulfanylhept-1-en-3-one is C=C(C)C(=O)CC(C)CCSc1ncccn1.
What is the InChIKey of 2,5-dimethyl-7-pyrimidin-2-ylsulfanylhept-1-en-3-one?
The InChIKey is LKKCWNGCOLDDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10(2)12(16)9-11(3)5-8-17-13-14-6-4-7-15-13/h4,6-7,11H,1,5,8-9H2,2-3H3.
What are the key properties of 2,5-dimethyl-7-pyrimidin-2-ylsulfanylhept-1-en-3-one?
2,5-dimethyl-7-pyrimidin-2-ylsulfanylhept-1-en-3-one has a molecular weight of 250.37 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-7-pyrimidin-2-ylsulfanylhept-1-en-3-one is sourced from PubChem (CID 163744206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).