4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one

C14H14N2OS — CID 135495034

IUPAC4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC=Cc2ccccc2)n1
InChIInChI=1S/C14H14N2OS/c1-11-10-13(17)16-14(15-11)18-9-5-8-12-6-3-2-4-7-12/h2-8,10H,9H2,1H3,(H,15,16,17)
InChIKeyMDHYORSEQDXIMB-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.88
Rot. Bonds4

About 4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one

4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135495034) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135495034
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC=Cc2ccccc2)n1
InChIInChI=1S/C14H14N2OS/c1-11-10-13(17)16-14(15-11)18-9-5-8-12-6-3-2-4-7-12/h2-8,10H,9H2,1H3,(H,15,16,17)
InChIKeyMDHYORSEQDXIMB-UHFFFAOYSA-N
XLogP2.88
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(E)-3-phenylprop-2-enyl]sulfanyl-3H-quinazolin-4-one
CID 135514004
6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one
CID 135449345
6-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-benzimidazole
CID 5074084
N-benzyl-2-[6-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-4-yl]acetamide
CID 136616823
4-methyl-2-(2-pyridin-2-ylethylsulfanyl)-1H-pyrimidin-6-one
CID 139462677
6-bromo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-imidazo[4,5-b]pyridine
CID 2048162
6-methylidene-8-[(E)-3-phenylprop-2-enyl]sulfanyl-3,7-dihydropurine-2-thione
CID 167133257
2-phenoxyethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135439276
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467192
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135410546
2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135473089
4-methyl-2-[(4-methyl-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135559183

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one (CID 135495034) is 4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC=Cc2ccccc2)n1.
What is the InChIKey of 4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is MDHYORSEQDXIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-11-10-13(17)16-14(15-11)18-9-5-8-12-6-3-2-4-7-12/h2-8,10H,9H2,1H3,(H,15,16,17).
What are the key properties of 4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one?
4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 258.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135495034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).