6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one

C17H22N2O2S — CID 7328016

IUPAC6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one
SMILESCOc1cccc(CSc2nc(C(C)(C)C)cc(=O)n2C)c1
InChIInChI=1S/C17H22N2O2S/c1-17(2,3)14-10-15(20)19(4)16(18-14)22-11-12-7-6-8-13(9-12)21-5/h6-10H,11H2,1-5H3
InChIKeyXKALLXWNCUBZAQ-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.38
Rot. Bonds4

About 6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one

6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one (PubChem CID 7328016) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one
PubChem CID7328016
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one
SMILESCOc1cccc(CSc2nc(C(C)(C)C)cc(=O)n2C)c1
InChIInChI=1S/C17H22N2O2S/c1-17(2,3)14-10-15(20)19(4)16(18-14)22-11-12-7-6-8-13(9-12)21-5/h6-10H,11H2,1-5H3
InChIKeyXKALLXWNCUBZAQ-UHFFFAOYSA-N
XLogP3.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one
CID 7297673
3-(4-tert-butylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 5124873
3-tert-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 29178858
3-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19716313
6-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one
CID 7301710
2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 5095839
3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 95921392
3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920971
6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one
CID 7237295
3-(4-tert-butylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 3516146
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
CID 154905267

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one?
The IUPAC name of 6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one (CID 7328016) is 6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one is COc1cccc(CSc2nc(C(C)(C)C)cc(=O)n2C)c1.
What is the InChIKey of 6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one?
The InChIKey is XKALLXWNCUBZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-17(2,3)14-10-15(20)19(4)16(18-14)22-11-12-7-6-8-13(9-12)21-5/h6-10H,11H2,1-5H3.
What are the key properties of 6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one?
6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one has a molecular weight of 318.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 7328016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).