2-butan-2-ylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one

C17H22N2OS — CID 135402822

IUPAC2-butan-2-ylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2cccc(C)c2)c(C)c(=O)[nH]1
InChIInChI=1S/C17H22N2OS/c1-5-12(3)21-17-18-15(13(4)16(20)19-17)10-14-8-6-7-11(2)9-14/h6-9,12H,5,10H2,1-4H3,(H,18,19,20)
InChIKeyASYPNARENONIGM-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.87
Rot. Bonds5

About 2-butan-2-ylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one

2-butan-2-ylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135402822) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135402822
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-butan-2-ylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2cccc(C)c2)c(C)c(=O)[nH]1
InChIInChI=1S/C17H22N2OS/c1-5-12(3)21-17-18-15(13(4)16(20)19-17)10-14-8-6-7-11(2)9-14/h6-9,12H,5,10H2,1-4H3,(H,18,19,20)
InChIKeyASYPNARENONIGM-UHFFFAOYSA-N
XLogP3.87
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one (CID 135402822) is 2-butan-2-ylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2cccc(C)c2)c(C)c(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is ASYPNARENONIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-5-12(3)21-17-18-15(13(4)16(20)19-17)10-14-8-6-7-11(2)9-14/h6-9,12H,5,10H2,1-4H3,(H,18,19,20).
What are the key properties of 2-butan-2-ylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 302.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135402822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).