2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one

C20H16Cl2N2O3S — CID 135438344

IUPAC2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc3c(c2)OCO3)[nH]c1=O
InChIInChI=1S/C20H16Cl2N2O3S/c1-11-16(8-13-14(21)3-2-4-15(13)22)23-20(24-19(11)25)28-9-12-5-6-17-18(7-12)27-10-26-17/h2-7H,8-10H2,1H3,(H,23,24,25)
InChIKeyLUHFWPAJZPMGRW-UHFFFAOYSA-N
MW435.33 g/mol
LogP5.00
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135438344) has the molecular formula C20H16Cl2N2O3S and a molecular weight of 435.33 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135438344
Molecular FormulaC20H16Cl2N2O3S
Molecular Weight435.33 g/mol
Exact Mass434.03
IUPAC Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc3c(c2)OCO3)[nH]c1=O
InChIInChI=1S/C20H16Cl2N2O3S/c1-11-16(8-13-14(21)3-2-4-15(13)22)23-20(24-19(11)25)28-9-12-5-6-17-18(7-12)27-10-26-17/h2-7H,8-10H2,1H3,(H,23,24,25)
InChIKeyLUHFWPAJZPMGRW-UHFFFAOYSA-N
XLogP5.00
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (CID 135438344) is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is Cc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc3c(c2)OCO3)[nH]c1=O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is LUHFWPAJZPMGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3S/c1-11-16(8-13-14(21)3-2-4-15(13)22)23-20(24-19(11)25)28-9-12-5-6-17-18(7-12)27-10-26-17/h2-7H,8-10H2,1H3,(H,23,24,25).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 435.33 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135438344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).