4-[(2,6-dichlorophenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one

C15H16Cl2N2OS — CID 135402774

IUPAC4-[(2,6-dichlorophenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(C)CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1
InChIInChI=1S/C15H16Cl2N2OS/c1-9(2)8-21-15-18-10(7-14(20)19-15)6-11-12(16)4-3-5-13(11)17/h3-5,7,9H,6,8H2,1-2H3,(H,18,19,20)
InChIKeySOOPXLQFKPXQIH-UHFFFAOYSA-N
MW343.28 g/mol
LogP4.42
Rot. Bonds5

About 4-[(2,6-dichlorophenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one

4-[(2,6-dichlorophenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135402774) has the molecular formula C15H16Cl2N2OS and a molecular weight of 343.28 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135402774
Molecular FormulaC15H16Cl2N2OS
Molecular Weight343.28 g/mol
Exact Mass342.04
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(C)CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1
InChIInChI=1S/C15H16Cl2N2OS/c1-9(2)8-21-15-18-10(7-14(20)19-15)6-11-12(16)4-3-5-13(11)17/h3-5,7,9H,6,8H2,1-2H3,(H,18,19,20)
InChIKeySOOPXLQFKPXQIH-UHFFFAOYSA-N
XLogP4.42
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one (CID 135402774) is 4-[(2,6-dichlorophenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one is CC(C)CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is SOOPXLQFKPXQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2OS/c1-9(2)8-21-15-18-10(7-14(20)19-15)6-11-12(16)4-3-5-13(11)17/h3-5,7,9H,6,8H2,1-2H3,(H,18,19,20).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 343.28 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135402774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).