1-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone

C19H18ClFN2OS — CID 22744840

IUPAC1-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone
SMILESCC(=O)N1CCCN=C1c1ccccc1SCc1c(F)cccc1Cl
InChIInChI=1S/C19H18ClFN2OS/c1-13(24)23-11-5-10-22-19(23)14-6-2-3-9-18(14)25-12-15-16(20)7-4-8-17(15)21/h2-4,6-9H,5,10-12H2,1H3
InChIKeyHIZHZFLGIHIACW-UHFFFAOYSA-N
MW376.88 g/mol
LogP4.77
Rot. Bonds4

About 1-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone

1-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone (PubChem CID 22744840) has the molecular formula C19H18ClFN2OS and a molecular weight of 376.88 g/mol. Its IUPAC name is 1-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone
PubChem CID22744840
Molecular FormulaC19H18ClFN2OS
Molecular Weight376.88 g/mol
Exact Mass376.08
IUPAC Name1-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone
SMILESCC(=O)N1CCCN=C1c1ccccc1SCc1c(F)cccc1Cl
InChIInChI=1S/C19H18ClFN2OS/c1-13(24)23-11-5-10-22-19(23)14-6-2-3-9-18(14)25-12-15-16(20)7-4-8-17(15)21/h2-4,6-9H,5,10-12H2,1H3
InChIKeyHIZHZFLGIHIACW-UHFFFAOYSA-N
XLogP4.77
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide
CID 45108811
2-[2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium
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CID 112779262
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CID 133745513
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone?
The IUPAC name of 1-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone (CID 22744840) is 1-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone is CC(=O)N1CCCN=C1c1ccccc1SCc1c(F)cccc1Cl.
What is the InChIKey of 1-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone?
The InChIKey is HIZHZFLGIHIACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2OS/c1-13(24)23-11-5-10-22-19(23)14-6-2-3-9-18(14)25-12-15-16(20)7-4-8-17(15)21/h2-4,6-9H,5,10-12H2,1H3.
What are the key properties of 1-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone?
1-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone has a molecular weight of 376.88 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-5,6-dihydro-4H-pyrimidin-1-yl]ethanone is sourced from PubChem (CID 22744840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).