4-[2-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]acetyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one

C19H15F5N4O2S — CID 158157108

IUPAC4-[2-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]acetyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
SMILESO=C(CC1(c2ccc(S(F)(F)(F)(F)F)cc2)CC1)c1cc(=O)[nH]c(-c2ncccn2)n1
InChIInChI=1S/C19H15F5N4O2S/c20-31(21,22,23,24)13-4-2-12(3-5-13)19(6-7-19)11-15(29)14-10-16(30)28-18(27-14)17-25-8-1-9-26-17/h1-5,8-10H,6-7,11H2,(H,27,28,30)
InChIKeyFVVBKMIUBJGKCB-UHFFFAOYSA-N
MW458.41 g/mol
LogP5.19
Rot. Bonds6

About 4-[2-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]acetyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one

4-[2-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]acetyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one (PubChem CID 158157108) has the molecular formula C19H15F5N4O2S and a molecular weight of 458.41 g/mol. Its IUPAC name is 4-[2-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]acetyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]acetyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
PubChem CID158157108
Molecular FormulaC19H15F5N4O2S
Molecular Weight458.41 g/mol
Exact Mass458.08
IUPAC Name4-[2-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]acetyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
SMILESO=C(CC1(c2ccc(S(F)(F)(F)(F)F)cc2)CC1)c1cc(=O)[nH]c(-c2ncccn2)n1
InChIInChI=1S/C19H15F5N4O2S/c20-31(21,22,23,24)13-4-2-12(3-5-13)19(6-7-19)11-15(29)14-10-16(30)28-18(27-14)17-25-8-1-9-26-17/h1-5,8-10H,6-7,11H2,(H,27,28,30)
InChIKeyFVVBKMIUBJGKCB-UHFFFAOYSA-N
XLogP5.19
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.41
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]acetyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]acetyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one (CID 158157108) is 4-[2-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]acetyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]acetyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]acetyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one is O=C(CC1(c2ccc(S(F)(F)(F)(F)F)cc2)CC1)c1cc(=O)[nH]c(-c2ncccn2)n1.
What is the InChIKey of 4-[2-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]acetyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one?
The InChIKey is FVVBKMIUBJGKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N4O2S/c20-31(21,22,23,24)13-4-2-12(3-5-13)19(6-7-19)11-15(29)14-10-16(30)28-18(27-14)17-25-8-1-9-26-17/h1-5,8-10H,6-7,11H2,(H,27,28,30).
What are the key properties of 4-[2-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]acetyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one?
4-[2-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]acetyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one has a molecular weight of 458.41 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropyl]acetyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 158157108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).