4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one

C22H23ClN2O4S — CID 46926725

IUPAC4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
SMILESCOc1cc(-n2ccc(SCc3ccccc3Cl)nc2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C22H23ClN2O4S/c1-22(2,27)14-29-18-9-8-16(12-19(18)28-3)25-11-10-20(24-21(25)26)30-13-15-6-4-5-7-17(15)23/h4-12,27H,13-14H2,1-3H3
InChIKeyWPGAGVPXXRILOW-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.34
Rot. Bonds8

About 4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one

4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one (PubChem CID 46926725) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
PubChem CID46926725
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
SMILESCOc1cc(-n2ccc(SCc3ccccc3Cl)nc2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C22H23ClN2O4S/c1-22(2,27)14-29-18-9-8-16(12-19(18)28-3)25-11-10-20(24-21(25)26)30-13-15-6-4-5-7-17(15)23/h4-12,27H,13-14H2,1-3H3
InChIKeyWPGAGVPXXRILOW-UHFFFAOYSA-N
XLogP4.34
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one?
The IUPAC name of 4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one (CID 46926725) is 4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one.
What is the SMILES notation for 4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one?
The canonical SMILES for 4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one is COc1cc(-n2ccc(SCc3ccccc3Cl)nc2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one?
The InChIKey is WPGAGVPXXRILOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-22(2,27)14-29-18-9-8-16(12-19(18)28-3)25-11-10-20(24-21(25)26)30-13-15-6-4-5-7-17(15)23/h4-12,27H,13-14H2,1-3H3.
What are the key properties of 4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one?
4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one has a molecular weight of 446.96 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one is sourced from PubChem (CID 46926725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).