2-cyclopropyl-4-[(3S)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one

C18H19F5N2O2S — CID 146755168

IUPAC2-cyclopropyl-4-[(3S)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one
SMILESCC[C@@H](CC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C18H19F5N2O2S/c1-2-11(12-5-7-14(8-6-12)28(19,20,21,22)23)9-16(26)15-10-17(27)25-18(24-15)13-3-4-13/h5-8,10-11,13H,2-4,9H2,1H3,(H,24,25,27)/t11-/m0/s1
InChIKeyROGFCHAPQCOEBQ-NSHDSACASA-N
MW422.42 g/mol
LogP6.07
Rot. Bonds7

About 2-cyclopropyl-4-[(3S)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one

2-cyclopropyl-4-[(3S)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one (PubChem CID 146755168) has the molecular formula C18H19F5N2O2S and a molecular weight of 422.42 g/mol. Its IUPAC name is 2-cyclopropyl-4-[(3S)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-[(3S)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one
PubChem CID146755168
Molecular FormulaC18H19F5N2O2S
Molecular Weight422.42 g/mol
Exact Mass422.11
IUPAC Name2-cyclopropyl-4-[(3S)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one
SMILESCC[C@@H](CC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C18H19F5N2O2S/c1-2-11(12-5-7-14(8-6-12)28(19,20,21,22)23)9-16(26)15-10-17(27)25-18(24-15)13-3-4-13/h5-8,10-11,13H,2-4,9H2,1H3,(H,24,25,27)/t11-/m0/s1
InChIKeyROGFCHAPQCOEBQ-NSHDSACASA-N
XLogP6.07
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.42
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[(3S)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-[(3S)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one (CID 146755168) is 2-cyclopropyl-4-[(3S)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-[(3S)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-[(3S)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one is CC[C@@H](CC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 2-cyclopropyl-4-[(3S)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one?
The InChIKey is ROGFCHAPQCOEBQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H19F5N2O2S/c1-2-11(12-5-7-14(8-6-12)28(19,20,21,22)23)9-16(26)15-10-17(27)25-18(24-15)13-3-4-13/h5-8,10-11,13H,2-4,9H2,1H3,(H,24,25,27)/t11-/m0/s1.
What are the key properties of 2-cyclopropyl-4-[(3S)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one?
2-cyclopropyl-4-[(3S)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one has a molecular weight of 422.42 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[(3S)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pentanoyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 146755168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).