2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one

C15H22N2O2S — CID 135473132

IUPAC2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one
SMILESC=C(C)Cc1c(C)nc(SCC(=O)C(C)(C)C)[nH]c1=O
InChIInChI=1S/C15H22N2O2S/c1-9(2)7-11-10(3)16-14(17-13(11)19)20-8-12(18)15(4,5)6/h1,7-8H2,2-6H3,(H,16,17,19)
InChIKeySEFNZQKYVPQHHS-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.90
Rot. Bonds5

About 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one (PubChem CID 135473132) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one
PubChem CID135473132
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one
SMILESC=C(C)Cc1c(C)nc(SCC(=O)C(C)(C)C)[nH]c1=O
InChIInChI=1S/C15H22N2O2S/c1-9(2)7-11-10(3)16-14(17-13(11)19)20-8-12(18)15(4,5)6/h1,7-8H2,2-6H3,(H,16,17,19)
InChIKeySEFNZQKYVPQHHS-UHFFFAOYSA-N
XLogP2.90
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-5-(2-methylprop-2-enyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135431182
4-methyl-2-(2-methylprop-2-enylsulfanyl)-5-(2-methylpropyl)-1H-pyrimidin-6-one
CID 135617840
4-methyl-5-(2-methylprop-2-enyl)-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 135473139
[2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate
CID 2730397
2-[[4-methyl-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
CID 135547367
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135450709
ethyl 4-[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 135561909
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135456870
5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(3,4-dimethylphenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135538957
6-(3,3-dimethyl-2-oxobutyl)sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135813345
5-(2-chloroethyl)-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one
CID 171987108
N-(2,6-diethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135667120

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one (CID 135473132) is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one is C=C(C)Cc1c(C)nc(SCC(=O)C(C)(C)C)[nH]c1=O.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one?
The InChIKey is SEFNZQKYVPQHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-9(2)7-11-10(3)16-14(17-13(11)19)20-8-12(18)15(4,5)6/h1,7-8H2,2-6H3,(H,16,17,19).
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one?
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one has a molecular weight of 294.42 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(2-methylprop-2-enyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135473132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).