5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one

C22H23ClN2O5S — CID 141462087

IUPAC5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1cc(CSc2nc(Cc3ccc(OC)c(OC)c3)c(Cl)c(=O)[nH]2)cc(OC)c1
InChIInChI=1S/C22H23ClN2O5S/c1-27-15-7-14(8-16(11-15)28-2)12-31-22-24-17(20(23)21(26)25-22)9-13-5-6-18(29-3)19(10-13)30-4/h5-8,10-11H,9,12H2,1-4H3,(H,24,25,26)
InChIKeyPQTQYIVNNSUXCG-UHFFFAOYSA-N
MW462.96 g/mol
LogP4.34
Rot. Bonds9

About 5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one

5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 141462087) has the molecular formula C22H23ClN2O5S and a molecular weight of 462.96 g/mol. Its IUPAC name is 5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID141462087
Molecular FormulaC22H23ClN2O5S
Molecular Weight462.96 g/mol
Exact Mass462.10
IUPAC Name5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1cc(CSc2nc(Cc3ccc(OC)c(OC)c3)c(Cl)c(=O)[nH]2)cc(OC)c1
InChIInChI=1S/C22H23ClN2O5S/c1-27-15-7-14(8-16(11-15)28-2)12-31-22-24-17(20(23)21(26)25-22)9-13-5-6-18(29-3)19(10-13)30-4/h5-8,10-11H,9,12H2,1-4H3,(H,24,25,26)
InChIKeyPQTQYIVNNSUXCG-UHFFFAOYSA-N
XLogP4.34
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 141462070
4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one
CID 141462116
4-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 141462139
4-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135492439
4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 141462072
4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 141462115
4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135871381
5-bromo-2-cycloheptylsulfanyl-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 141462090
6-[(4-methoxyphenyl)methyl]-3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 135561373
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616367
4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135465420
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
CID 136616778

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 141462087) is 5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one is COc1cc(CSc2nc(Cc3ccc(OC)c(OC)c3)c(Cl)c(=O)[nH]2)cc(OC)c1.
What is the InChIKey of 5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is PQTQYIVNNSUXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5S/c1-27-15-7-14(8-16(11-15)28-2)12-31-22-24-17(20(23)21(26)25-22)9-13-5-6-18(29-3)19(10-13)30-4/h5-8,10-11H,9,12H2,1-4H3,(H,24,25,26).
What are the key properties of 5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 462.96 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 141462087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).