4-cyclopropyl-2-(3-methylbut-2-enylsulfanyl)-1H-pyrimidin-6-one

C12H16N2OS — CID 163346716

IUPAC4-cyclopropyl-2-(3-methylbut-2-enylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(C)=CCSc1nc(C2CC2)cc(=O)[nH]1
InChIInChI=1S/C12H16N2OS/c1-8(2)5-6-16-12-13-10(9-3-4-9)7-11(15)14-12/h5,7,9H,3-4,6H2,1-2H3,(H,13,14,15)
InChIKeyQIJFASSTKPKXDP-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.71
Rot. Bonds4

About 4-cyclopropyl-2-(3-methylbut-2-enylsulfanyl)-1H-pyrimidin-6-one

4-cyclopropyl-2-(3-methylbut-2-enylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 163346716) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-cyclopropyl-2-(3-methylbut-2-enylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cyclopropyl-2-(3-methylbut-2-enylsulfanyl)-1H-pyrimidin-6-one
PubChem CID163346716
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name4-cyclopropyl-2-(3-methylbut-2-enylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(C)=CCSc1nc(C2CC2)cc(=O)[nH]1
InChIInChI=1S/C12H16N2OS/c1-8(2)5-6-16-12-13-10(9-3-4-9)7-11(15)14-12/h5,7,9H,3-4,6H2,1-2H3,(H,13,14,15)
InChIKeyQIJFASSTKPKXDP-UHFFFAOYSA-N
XLogP2.71
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(3-methylbut-2-enylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-cyclopropyl-2-(3-methylbut-2-enylsulfanyl)-1H-pyrimidin-6-one (CID 163346716) is 4-cyclopropyl-2-(3-methylbut-2-enylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cyclopropyl-2-(3-methylbut-2-enylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-cyclopropyl-2-(3-methylbut-2-enylsulfanyl)-1H-pyrimidin-6-one is CC(C)=CCSc1nc(C2CC2)cc(=O)[nH]1.
What is the InChIKey of 4-cyclopropyl-2-(3-methylbut-2-enylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is QIJFASSTKPKXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-8(2)5-6-16-12-13-10(9-3-4-9)7-11(15)14-12/h5,7,9H,3-4,6H2,1-2H3,(H,13,14,15).
What are the key properties of 4-cyclopropyl-2-(3-methylbut-2-enylsulfanyl)-1H-pyrimidin-6-one?
4-cyclopropyl-2-(3-methylbut-2-enylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 236.34 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(3-methylbut-2-enylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 163346716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).