6-[(4-chlorophenyl)methylsulfanyl]-3-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-4-one

C23H25ClN2O3S — CID 58579931

IUPAC6-[(4-chlorophenyl)methylsulfanyl]-3-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-4-one
SMILESCOc1cc(-n2cnc(SCc3ccc(Cl)cc3)cc2=O)ccc1OCC(C)(C)C
InChIInChI=1S/C23H25ClN2O3S/c1-23(2,3)14-29-19-10-9-18(11-20(19)28-4)26-15-25-21(12-22(26)27)30-13-16-5-7-17(24)8-6-16/h5-12,15H,13-14H2,1-4H3
InChIKeyNJINIIGLEYLQBQ-UHFFFAOYSA-N
MW444.98 g/mol
LogP5.61
Rot. Bonds7

About 6-[(4-chlorophenyl)methylsulfanyl]-3-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-4-one

6-[(4-chlorophenyl)methylsulfanyl]-3-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-4-one (PubChem CID 58579931) has the molecular formula C23H25ClN2O3S and a molecular weight of 444.98 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanyl]-3-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanyl]-3-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-4-one
PubChem CID58579931
Molecular FormulaC23H25ClN2O3S
Molecular Weight444.98 g/mol
Exact Mass444.13
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]-3-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-4-one
SMILESCOc1cc(-n2cnc(SCc3ccc(Cl)cc3)cc2=O)ccc1OCC(C)(C)C
InChIInChI=1S/C23H25ClN2O3S/c1-23(2,3)14-29-19-10-9-18(11-20(19)28-4)26-15-25-21(12-22(26)27)30-13-16-5-7-17(24)8-6-16/h5-12,15H,13-14H2,1-4H3
InChIKeyNJINIIGLEYLQBQ-UHFFFAOYSA-N
XLogP5.61
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.98
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-3-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-4-one?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-3-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-4-one (CID 58579931) is 6-[(4-chlorophenyl)methylsulfanyl]-3-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanyl]-3-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-4-one?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanyl]-3-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-4-one is COc1cc(-n2cnc(SCc3ccc(Cl)cc3)cc2=O)ccc1OCC(C)(C)C.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanyl]-3-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-4-one?
The InChIKey is NJINIIGLEYLQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3S/c1-23(2,3)14-29-19-10-9-18(11-20(19)28-4)26-15-25-21(12-22(26)27)30-13-16-5-7-17(24)8-6-16/h5-12,15H,13-14H2,1-4H3.
What are the key properties of 6-[(4-chlorophenyl)methylsulfanyl]-3-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-4-one?
6-[(4-chlorophenyl)methylsulfanyl]-3-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-4-one has a molecular weight of 444.98 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfanyl]-3-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-4-one is sourced from PubChem (CID 58579931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).