(4E)-4-benzylidene-2-cyclopentylsulfanyl-5,5-dimethyl-1H-pyrimidin-6-one

C18H22N2OS — CID 135402828

IUPAC(4E)-4-benzylidene-2-cyclopentylsulfanyl-5,5-dimethyl-1H-pyrimidin-6-one
SMILESCC1(C)C(=O)NC(SC2CCCC2)=N/C1=C/c1ccccc1
InChIInChI=1S/C18H22N2OS/c1-18(2)15(12-13-8-4-3-5-9-13)19-17(20-16(18)21)22-14-10-6-7-11-14/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H,19,20,21)/b15-12+
InChIKeyNQQLUXYIDDDXHR-NTCAYCPXSA-N
MW314.45 g/mol
LogP4.22
Rot. Bonds2

About (4E)-4-benzylidene-2-cyclopentylsulfanyl-5,5-dimethyl-1H-pyrimidin-6-one

(4E)-4-benzylidene-2-cyclopentylsulfanyl-5,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 135402828) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is (4E)-4-benzylidene-2-cyclopentylsulfanyl-5,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name(4E)-4-benzylidene-2-cyclopentylsulfanyl-5,5-dimethyl-1H-pyrimidin-6-one
PubChem CID135402828
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name(4E)-4-benzylidene-2-cyclopentylsulfanyl-5,5-dimethyl-1H-pyrimidin-6-one
SMILESCC1(C)C(=O)NC(SC2CCCC2)=N/C1=C/c1ccccc1
InChIInChI=1S/C18H22N2OS/c1-18(2)15(12-13-8-4-3-5-9-13)19-17(20-16(18)21)22-14-10-6-7-11-14/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H,19,20,21)/b15-12+
InChIKeyNQQLUXYIDDDXHR-NTCAYCPXSA-N
XLogP4.22
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-benzylidene-2-cyclopentylsulfanyl-5,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of (4E)-4-benzylidene-2-cyclopentylsulfanyl-5,5-dimethyl-1H-pyrimidin-6-one (CID 135402828) is (4E)-4-benzylidene-2-cyclopentylsulfanyl-5,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for (4E)-4-benzylidene-2-cyclopentylsulfanyl-5,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for (4E)-4-benzylidene-2-cyclopentylsulfanyl-5,5-dimethyl-1H-pyrimidin-6-one is CC1(C)C(=O)NC(SC2CCCC2)=N/C1=C/c1ccccc1.
What is the InChIKey of (4E)-4-benzylidene-2-cyclopentylsulfanyl-5,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is NQQLUXYIDDDXHR-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-18(2)15(12-13-8-4-3-5-9-13)19-17(20-16(18)21)22-14-10-6-7-11-14/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H,19,20,21)/b15-12+.
What are the key properties of (4E)-4-benzylidene-2-cyclopentylsulfanyl-5,5-dimethyl-1H-pyrimidin-6-one?
(4E)-4-benzylidene-2-cyclopentylsulfanyl-5,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 314.45 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-benzylidene-2-cyclopentylsulfanyl-5,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).