4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one

C22H20Cl2N2O2S — CID 135797262

IUPAC4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(/C=C/CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C22H20Cl2N2O2S/c1-14-20(13-17-18(23)6-3-7-19(17)24)25-22(26-21(14)27)29-12-4-5-15-8-10-16(28-2)11-9-15/h3-11H,12-13H2,1-2H3,(H,25,26,27)/b5-4+
InChIKeyLJZBXVNPSXFFNS-SNAWJCMRSA-N
MW447.39 g/mol
LogP5.79
Rot. Bonds7

About 4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one

4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one (PubChem CID 135797262) has the molecular formula C22H20Cl2N2O2S and a molecular weight of 447.39 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
PubChem CID135797262
Molecular FormulaC22H20Cl2N2O2S
Molecular Weight447.39 g/mol
Exact Mass446.06
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(/C=C/CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C22H20Cl2N2O2S/c1-14-20(13-17-18(23)6-3-7-19(17)24)25-22(26-21(14)27)29-12-4-5-15-8-10-16(28-2)11-9-15/h3-11H,12-13H2,1-2H3,(H,25,26,27)/b5-4+
InChIKeyLJZBXVNPSXFFNS-SNAWJCMRSA-N
XLogP5.79
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one (CID 135797262) is 4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one is COc1ccc(/C=C/CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The InChIKey is LJZBXVNPSXFFNS-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H20Cl2N2O2S/c1-14-20(13-17-18(23)6-3-7-19(17)24)25-22(26-21(14)27)29-12-4-5-15-8-10-16(28-2)11-9-15/h3-11H,12-13H2,1-2H3,(H,25,26,27)/b5-4+.
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one has a molecular weight of 447.39 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135797262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).