4-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile

C20H15Cl2N3OS — CID 135461060

IUPAC4-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc(C#N)cc2)[nH]c1=O
InChIInChI=1S/C20H15Cl2N3OS/c1-12-18(9-15-16(21)3-2-4-17(15)22)24-20(25-19(12)26)27-11-14-7-5-13(10-23)6-8-14/h2-8H,9,11H2,1H3,(H,24,25,26)
InChIKeyDKTGRYBJHYIZRZ-UHFFFAOYSA-N
MW416.33 g/mol
LogP5.14
Rot. Bonds5

About 4-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile

4-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 135461060) has the molecular formula C20H15Cl2N3OS and a molecular weight of 416.33 g/mol. Its IUPAC name is 4-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID135461060
Molecular FormulaC20H15Cl2N3OS
Molecular Weight416.33 g/mol
Exact Mass415.03
IUPAC Name4-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc(C#N)cc2)[nH]c1=O
InChIInChI=1S/C20H15Cl2N3OS/c1-12-18(9-15-16(21)3-2-4-17(15)22)24-20(25-19(12)26)27-11-14-7-5-13(10-23)6-8-14/h2-8H,9,11H2,1H3,(H,24,25,26)
InChIKeyDKTGRYBJHYIZRZ-UHFFFAOYSA-N
XLogP5.14
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.33
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile (CID 135461060) is 4-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile is Cc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc(C#N)cc2)[nH]c1=O.
What is the InChIKey of 4-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is DKTGRYBJHYIZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3OS/c1-12-18(9-15-16(21)3-2-4-17(15)22)24-20(25-19(12)26)27-11-14-7-5-13(10-23)6-8-14/h2-8H,9,11H2,1H3,(H,24,25,26).
What are the key properties of 4-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile?
4-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 416.33 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 135461060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).