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

C22H23IN2O5S — CID 137226427

IUPAC4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-iodo-1H-pyrimidin-6-one
SMILESCOc1cc(CSc2nc(Cc3ccc(OC)c(OC)c3)c(I)c(=O)[nH]2)cc(OC)c1
InChIInChI=1S/C22H23IN2O5S/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)
InChIKeyNRXKUVXWWJLGFO-UHFFFAOYSA-N
MW554.41 g/mol
LogP4.29
Rot. Bonds9

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

4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 137226427) has the molecular formula C22H23IN2O5S and a molecular weight of 554.41 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-iodo-1H-pyrimidin-6-one
PubChem CID137226427
Molecular FormulaC22H23IN2O5S
Molecular Weight554.41 g/mol
Exact Mass554.04
IUPAC Name4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-iodo-1H-pyrimidin-6-one
SMILESCOc1cc(CSc2nc(Cc3ccc(OC)c(OC)c3)c(I)c(=O)[nH]2)cc(OC)c1
InChIInChI=1S/C22H23IN2O5S/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)
InChIKeyNRXKUVXWWJLGFO-UHFFFAOYSA-N
XLogP4.29
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Bet-IN-8
CID 163303988
2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 163303994
2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 163304004
4-[(2,6-difluorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135797287
6-Benzyl-2-(3-methoxybenzylthio)-5-iodo pyrimidin-4(3H)-one
CID 135924215
2-[(2,3-dimethylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 163304005
2-[(3,5-dimethylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 163304007
2-[(3-methylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 163304008
2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 163304011
2-(4-Ethyl-phenylimino)-5-(3,4,5-trimethoxy-benzylidene)-thiazolidin-4-one
CID 135418605
6-oxo-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 168273435
2-((3,5-dimethoxybenzyl)thio)-6-phenylpyrimidin-4(3H)-one
CID 135561480

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-iodo-1H-pyrimidin-6-one (CID 137226427) is 4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-iodo-1H-pyrimidin-6-one is COc1cc(CSc2nc(Cc3ccc(OC)c(OC)c3)c(I)c(=O)[nH]2)cc(OC)c1.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is NRXKUVXWWJLGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN2O5S/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 4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-iodo-1H-pyrimidin-6-one?
4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 554.41 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 137226427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).