2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one

C18H18F5N3O2S — CID 154691513

IUPAC2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one
SMILESCCSc1cc(C2CC2)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C
InChIInChI=1S/C18H18F5N3O2S/c1-3-29-13-6-11(10-4-5-10)7-24-14(13)15-25-8-12(16(27)26(15)2)28-9-17(19,20)18(21,22)23/h6-8,10H,3-5,9H2,1-2H3
InChIKeySJCDUKLIQQXHFL-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.41
Rot. Bonds7

About 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one

2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one (PubChem CID 154691513) has the molecular formula C18H18F5N3O2S and a molecular weight of 435.42 g/mol. Its IUPAC name is 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one.

Molecular Properties

Compound Name2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one
PubChem CID154691513
Molecular FormulaC18H18F5N3O2S
Molecular Weight435.42 g/mol
Exact Mass435.10
IUPAC Name2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one
SMILESCCSc1cc(C2CC2)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C
InChIInChI=1S/C18H18F5N3O2S/c1-3-29-13-6-11(10-4-5-10)7-24-14(13)15-25-8-12(16(27)26(15)2)28-9-17(19,20)18(21,22)23/h6-8,10H,3-5,9H2,1-2H3
InChIKeySJCDUKLIQQXHFL-UHFFFAOYSA-N
XLogP4.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-Ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]pyridin-3-yl]cyclopropane-1-carbonitrile
CID 154691499
2-[5-Ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]pyridin-3-yl]-2-methylpropanenitrile
CID 154691500
2-(3-Ethylsulfonylpyridin-2-yl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one
CID 154691504
1-[5-Ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]pyridin-3-yl]cyclopropane-1-carbonitrile
CID 154691510
2-(5-Cyclopropyl-3-ethylsulfonylpyridin-2-yl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one
CID 154691511
2-[5-Ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetonitrile
CID 154691512
2-(3-ethylsulfanylpyridin-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 154691519
2-(5-Bromo-3-ethylsulfanylpyridin-2-yl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one
CID 154691520
2-[5-Ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]pyridin-3-yl]-2-methylpropanenitrile
CID 154691521
CID 154691522
CID 154691522
Ethyl 2-cyano-2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]pyridin-3-yl]acetate
CID 154691524
2-(3-Ethylsulfanylpyridin-2-yl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one
CID 154691525

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one?
The IUPAC name of 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one (CID 154691513) is 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one.
What is the SMILES notation for 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one?
The canonical SMILES for 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one is CCSc1cc(C2CC2)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C.
What is the InChIKey of 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one?
The InChIKey is SJCDUKLIQQXHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N3O2S/c1-3-29-13-6-11(10-4-5-10)7-24-14(13)15-25-8-12(16(27)26(15)2)28-9-17(19,20)18(21,22)23/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one?
2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one has a molecular weight of 435.42 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one is sourced from PubChem (CID 154691513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).