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

C16H16Cl2N2OS — CID 135536801

IUPAC2-cyclopentylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2c(Cl)cccc2Cl)nc(SC2CCCC2)[nH]1
InChIInChI=1S/C16H16Cl2N2OS/c17-13-6-3-7-14(18)12(13)8-10-9-15(21)20-16(19-10)22-11-4-1-2-5-11/h3,6-7,9,11H,1-2,4-5,8H2,(H,19,20,21)
InChIKeyPTYWSTOKSFPGQB-UHFFFAOYSA-N
MW355.29 g/mol
LogP4.70
Rot. Bonds4

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

2-cyclopentylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135536801) has the molecular formula C16H16Cl2N2OS and a molecular weight of 355.29 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135536801
Molecular FormulaC16H16Cl2N2OS
Molecular Weight355.29 g/mol
Exact Mass354.04
IUPAC Name2-cyclopentylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2c(Cl)cccc2Cl)nc(SC2CCCC2)[nH]1
InChIInChI=1S/C16H16Cl2N2OS/c17-13-6-3-7-14(18)12(13)8-10-9-15(21)20-16(19-10)22-11-4-1-2-5-11/h3,6-7,9,11H,1-2,4-5,8H2,(H,19,20,21)
InChIKeyPTYWSTOKSFPGQB-UHFFFAOYSA-N
XLogP4.70
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopentylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one (CID 135536801) is 2-cyclopentylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopentylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopentylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one is O=c1cc(Cc2c(Cl)cccc2Cl)nc(SC2CCCC2)[nH]1.
What is the InChIKey of 2-cyclopentylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is PTYWSTOKSFPGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2OS/c17-13-6-3-7-14(18)12(13)8-10-9-15(21)20-16(19-10)22-11-4-1-2-5-11/h3,6-7,9,11H,1-2,4-5,8H2,(H,19,20,21).
What are the key properties of 2-cyclopentylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
2-cyclopentylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 355.29 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135536801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).