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

C16H19FN2OS — CID 7297673

IUPAC6-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one
SMILESCn1c(SCc2ccc(F)cc2)nc(C(C)(C)C)cc1=O
InChIInChI=1S/C16H19FN2OS/c1-16(2,3)13-9-14(20)19(4)15(18-13)21-10-11-5-7-12(17)8-6-11/h5-9H,10H2,1-4H3
InChIKeySQNRTYYKVSMYAJ-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.51
Rot. Bonds3

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

6-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one (PubChem CID 7297673) has the molecular formula C16H19FN2OS and a molecular weight of 306.41 g/mol. Its IUPAC name is 6-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one
PubChem CID7297673
Molecular FormulaC16H19FN2OS
Molecular Weight306.41 g/mol
Exact Mass306.12
IUPAC Name6-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one
SMILESCn1c(SCc2ccc(F)cc2)nc(C(C)(C)C)cc1=O
InChIInChI=1S/C16H19FN2OS/c1-16(2,3)13-9-14(20)19(4)15(18-13)21-10-11-5-7-12(17)8-6-11/h5-9H,10H2,1-4H3
InChIKeySQNRTYYKVSMYAJ-UHFFFAOYSA-N
XLogP3.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one
CID 7328016
tert-butyl 2-(4-tert-butyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylacetate
CID 42797510
6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one
CID 7237295
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 1486653
6-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one
CID 7301710
4-[(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 7283191
5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrimidin-4-one
CID 87539481
5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-one
CID 7265339
2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5005322
4-tert-butyl-6-(2-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
CID 46033702
4-tert-butyl-6-(3-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
CID 46033703
3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42739166

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one?
The IUPAC name of 6-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one (CID 7297673) is 6-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 6-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one is Cn1c(SCc2ccc(F)cc2)nc(C(C)(C)C)cc1=O.
What is the InChIKey of 6-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one?
The InChIKey is SQNRTYYKVSMYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2OS/c1-16(2,3)13-9-14(20)19(4)15(18-13)21-10-11-5-7-12(17)8-6-11/h5-9H,10H2,1-4H3.
What are the key properties of 6-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one?
6-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one has a molecular weight of 306.41 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 7297673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).