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

C12H16N2OS — CID 135401791

IUPAC4-methyl-5-(2-methylprop-2-enyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(C)c(CC(=C)C)c(=O)[nH]1
InChIInChI=1S/C12H16N2OS/c1-5-6-16-12-13-9(4)10(7-8(2)3)11(15)14-12/h5H,1-2,6-7H2,3-4H3,(H,13,14,15)
InChIKeyGMZHMNPNYWZCHD-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.48
Rot. Bonds5

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

4-methyl-5-(2-methylprop-2-enyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135401791) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-methyl-5-(2-methylprop-2-enyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-5-(2-methylprop-2-enyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
PubChem CID135401791
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name4-methyl-5-(2-methylprop-2-enyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(C)c(CC(=C)C)c(=O)[nH]1
InChIInChI=1S/C12H16N2OS/c1-5-6-16-12-13-9(4)10(7-8(2)3)11(15)14-12/h5H,1-2,6-7H2,3-4H3,(H,13,14,15)
InChIKeyGMZHMNPNYWZCHD-UHFFFAOYSA-N
XLogP2.48
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Allylthio)-6-methyl-5-(3-methylbutyl)-4-pyrimidinol
CID 135433332
6-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-4-one
CID 135418926
Cambridge id 6966673
CID 135449182
5-allyl-2-(isopropylthio)-6-methyl-4(3H)-pyrimidinone
CID 135452183
2-(butylthio)-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
CID 135504848
2-((5-Allyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 135471487
2-(Allylthio)-5-butyl-6-methyl-4-pyrimidinol
CID 135460592
5-Allyl-6-methyl-2-(propylsulfanyl)-4-pyrimidinol
CID 135406829
2-(5-Ethyl-4-hydroxy-6-propyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 135431903
2-{[4-Hydroxy-6-methyl-5-(3-methylbutyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 135491344
2-Prop-2-enylthio-3,5,6,7,8-pentahydroquinazolin-4-one
CID 135404693
2-(cyclopropylmethylsulfanyl)-5-prop-2-enyl-4-propyl-1H-pyrimidin-6-one
CID 135408226

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2-methylprop-2-enyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-5-(2-methylprop-2-enyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (CID 135401791) is 4-methyl-5-(2-methylprop-2-enyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-5-(2-methylprop-2-enyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-5-(2-methylprop-2-enyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is C=CCSc1nc(C)c(CC(=C)C)c(=O)[nH]1.
What is the InChIKey of 4-methyl-5-(2-methylprop-2-enyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is GMZHMNPNYWZCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-5-6-16-12-13-9(4)10(7-8(2)3)11(15)14-12/h5H,1-2,6-7H2,3-4H3,(H,13,14,15).
What are the key properties of 4-methyl-5-(2-methylprop-2-enyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
4-methyl-5-(2-methylprop-2-enyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 236.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-methylprop-2-enyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135401791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).