ethane;1-[7-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)-1,4-oxazepan-2-yl]pyrimidine-2,4-dione

C14H20F3N3O5 — CID 142619503

IUPACethane;1-[7-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)-1,4-oxazepan-2-yl]pyrimidine-2,4-dione
SMILESCC.O=C(N1CCC(CO)OC(n2ccc(=O)[nH]c2=O)C1)C(F)(F)F
InChIInChI=1S/C12H14F3N3O5.C2H6/c13-12(14,15)10(21)17-3-1-7(6-19)23-9(5-17)18-4-2-8(20)16-11(18)22;1-2/h2,4,7,9,19H,1,3,5-6H2,(H,16,20,22);1-2H3
InChIKeyPRCLAQNKXUYDHH-UHFFFAOYSA-N
MW367.32 g/mol
LogP0.23
Rot. Bonds2

About ethane;1-[7-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)-1,4-oxazepan-2-yl]pyrimidine-2,4-dione

ethane;1-[7-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)-1,4-oxazepan-2-yl]pyrimidine-2,4-dione (PubChem CID 142619503) has the molecular formula C14H20F3N3O5 and a molecular weight of 367.32 g/mol. Its IUPAC name is ethane;1-[7-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)-1,4-oxazepan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Nameethane;1-[7-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)-1,4-oxazepan-2-yl]pyrimidine-2,4-dione
PubChem CID142619503
Molecular FormulaC14H20F3N3O5
Molecular Weight367.32 g/mol
Exact Mass367.14
IUPAC Nameethane;1-[7-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)-1,4-oxazepan-2-yl]pyrimidine-2,4-dione
SMILESCC.O=C(N1CCC(CO)OC(n2ccc(=O)[nH]c2=O)C1)C(F)(F)F
InChIInChI=1S/C12H14F3N3O5.C2H6/c13-12(14,15)10(21)17-3-1-7(6-19)23-9(5-17)18-4-2-8(20)16-11(18)22;1-2/h2,4,7,9,19H,1,3,5-6H2,(H,16,20,22);1-2H3
InChIKeyPRCLAQNKXUYDHH-UHFFFAOYSA-N
XLogP0.23
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol
CID 163227427
1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082525
1-[6-[(E)-2-dimethoxyphosphanylethenyl]-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]pyrimidine-2,4-dione;ethane
CID 142619507
1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10989600
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10612740
1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 23261037
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70261386
1-[(2S,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 509512
1-[5-(methylaminomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 170586971
1-[(2R,5R)-5-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 155149149
1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 15172860
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813

Frequently Asked Questions

What is the IUPAC name of ethane;1-[7-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)-1,4-oxazepan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of ethane;1-[7-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)-1,4-oxazepan-2-yl]pyrimidine-2,4-dione (CID 142619503) is ethane;1-[7-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)-1,4-oxazepan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for ethane;1-[7-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)-1,4-oxazepan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for ethane;1-[7-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)-1,4-oxazepan-2-yl]pyrimidine-2,4-dione is CC.O=C(N1CCC(CO)OC(n2ccc(=O)[nH]c2=O)C1)C(F)(F)F.
What is the InChIKey of ethane;1-[7-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)-1,4-oxazepan-2-yl]pyrimidine-2,4-dione?
The InChIKey is PRCLAQNKXUYDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O5.C2H6/c13-12(14,15)10(21)17-3-1-7(6-19)23-9(5-17)18-4-2-8(20)16-11(18)22;1-2/h2,4,7,9,19H,1,3,5-6H2,(H,16,20,22);1-2H3.
What are the key properties of ethane;1-[7-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)-1,4-oxazepan-2-yl]pyrimidine-2,4-dione?
ethane;1-[7-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)-1,4-oxazepan-2-yl]pyrimidine-2,4-dione has a molecular weight of 367.32 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[7-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)-1,4-oxazepan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 142619503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).