2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one

C17H18F2N2OS — CID 135401050

IUPAC2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(SC2CCCC2)[nH]c1=O
InChIInChI=1S/C17H18F2N2OS/c1-10-15(9-12-13(18)7-4-8-14(12)19)20-17(21-16(10)22)23-11-5-2-3-6-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H,20,21,22)
InChIKeyJDNVZVKHBJZAPU-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.98
Rot. Bonds4

About 2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one

2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135401050) has the molecular formula C17H18F2N2OS and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135401050
Molecular FormulaC17H18F2N2OS
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(SC2CCCC2)[nH]c1=O
InChIInChI=1S/C17H18F2N2OS/c1-10-15(9-12-13(18)7-4-8-14(12)19)20-17(21-16(10)22)23-11-5-2-3-6-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H,20,21,22)
InChIKeyJDNVZVKHBJZAPU-UHFFFAOYSA-N
XLogP3.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.98
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-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (CID 135401050) is 2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is Cc1c(Cc2c(F)cccc2F)nc(SC2CCCC2)[nH]c1=O.
What is the InChIKey of 2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is JDNVZVKHBJZAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2OS/c1-10-15(9-12-13(18)7-4-8-14(12)19)20-17(21-16(10)22)23-11-5-2-3-6-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H,20,21,22).
What are the key properties of 2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 336.41 g/mol, XLogP of 3.98, 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-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135401050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).