4-[(2-chloro-6-fluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one

C14H14ClFN2OS — CID 136504289

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCC(C)Sc1nc(Cc2c(F)cccc2Cl)cc(=O)[nH]1
InChIInChI=1S/C14H14ClFN2OS/c1-8(2)20-14-17-9(7-13(19)18-14)6-10-11(15)4-3-5-12(10)16/h3-5,7-8H,6H2,1-2H3,(H,17,18,19)
InChIKeyGRXXMHREOGYKRK-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.65
Rot. Bonds4

About 4-[(2-chloro-6-fluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one

4-[(2-chloro-6-fluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 136504289) has the molecular formula C14H14ClFN2OS and a molecular weight of 312.80 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID136504289
Molecular FormulaC14H14ClFN2OS
Molecular Weight312.80 g/mol
Exact Mass312.05
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCC(C)Sc1nc(Cc2c(F)cccc2Cl)cc(=O)[nH]1
InChIInChI=1S/C14H14ClFN2OS/c1-8(2)20-14-17-9(7-13(19)18-14)6-10-11(15)4-3-5-12(10)16/h3-5,7-8H,6H2,1-2H3,(H,17,18,19)
InChIKeyGRXXMHREOGYKRK-UHFFFAOYSA-N
XLogP3.65
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 136504289) is 4-[(2-chloro-6-fluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is CC(C)Sc1nc(Cc2c(F)cccc2Cl)cc(=O)[nH]1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is GRXXMHREOGYKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2OS/c1-8(2)20-14-17-9(7-13(19)18-14)6-10-11(15)4-3-5-12(10)16/h3-5,7-8H,6H2,1-2H3,(H,17,18,19).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
4-[(2-chloro-6-fluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 312.80 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136504289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).