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

C16H26N2O2S — CID 135427570

IUPAC2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
SMILESCc1nc(SCC(=O)C(C)(C)C)[nH]c(=O)c1CCC(C)C
InChIInChI=1S/C16H26N2O2S/c1-10(2)7-8-12-11(3)17-15(18-14(12)20)21-9-13(19)16(4,5)6/h10H,7-9H2,1-6H3,(H,17,18,20)
InChIKeyQMGUTJQSTQAVHI-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.37
Rot. Bonds6

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

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one (PubChem CID 135427570) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
PubChem CID135427570
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
SMILESCc1nc(SCC(=O)C(C)(C)C)[nH]c(=O)c1CCC(C)C
InChIInChI=1S/C16H26N2O2S/c1-10(2)7-8-12-11(3)17-15(18-14(12)20)21-9-13(19)16(4,5)6/h10H,7-9H2,1-6H3,(H,17,18,20)
InChIKeyQMGUTJQSTQAVHI-UHFFFAOYSA-N
XLogP3.37
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one (CID 135427570) is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one is Cc1nc(SCC(=O)C(C)(C)C)[nH]c(=O)c1CCC(C)C.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The InChIKey is QMGUTJQSTQAVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-10(2)7-8-12-11(3)17-15(18-14(12)20)21-9-13(19)16(4,5)6/h10H,7-9H2,1-6H3,(H,17,18,20).
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one has a molecular weight of 310.46 g/mol, XLogP of 3.37, 6 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-(3-methylbutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135427570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).