5-benzyl-4-methyl-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one

C16H18N2OS — CID 135470639

IUPAC5-benzyl-4-methyl-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one
SMILESC=C(C)CSc1nc(C)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H18N2OS/c1-11(2)10-20-16-17-12(3)14(15(19)18-16)9-13-7-5-4-6-8-13/h4-8H,1,9-10H2,2-3H3,(H,17,18,19)
InChIKeyAOOKITDNAXCKOX-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.34
Rot. Bonds5

About 5-benzyl-4-methyl-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one

5-benzyl-4-methyl-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135470639) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 5-benzyl-4-methyl-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-4-methyl-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135470639
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name5-benzyl-4-methyl-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one
SMILESC=C(C)CSc1nc(C)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H18N2OS/c1-11(2)10-20-16-17-12(3)14(15(19)18-16)9-13-7-5-4-6-8-13/h4-8H,1,9-10H2,2-3H3,(H,17,18,19)
InChIKeyAOOKITDNAXCKOX-UHFFFAOYSA-N
XLogP3.34
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.34
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 5-benzyl-4-methyl-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-4-methyl-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one (CID 135470639) is 5-benzyl-4-methyl-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-4-methyl-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-4-methyl-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one is C=C(C)CSc1nc(C)c(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzyl-4-methyl-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is AOOKITDNAXCKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-11(2)10-20-16-17-12(3)14(15(19)18-16)9-13-7-5-4-6-8-13/h4-8H,1,9-10H2,2-3H3,(H,17,18,19).
What are the key properties of 5-benzyl-4-methyl-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one?
5-benzyl-4-methyl-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 286.40 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-methyl-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135470639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).