1-(2-hydroxyethoxymethyl)-5-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrimidine-2,4-dione

C21H19F3N2O5 — CID 54297114

IUPAC1-(2-hydroxyethoxymethyl)-5-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(Oc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H19F3N2O5/c22-21(23,24)16-4-6-17(7-5-16)31-18-3-1-2-14(11-18)10-15-12-26(13-30-9-8-27)20(29)25-19(15)28/h1-7,11-12,27H,8-10,13H2,(H,25,28,29)
InChIKeySBOBWOHIJIMXCZ-UHFFFAOYSA-N
MW436.39 g/mol
LogP2.90
Rot. Bonds8

About 1-(2-hydroxyethoxymethyl)-5-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrimidine-2,4-dione

1-(2-hydroxyethoxymethyl)-5-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrimidine-2,4-dione (PubChem CID 54297114) has the molecular formula C21H19F3N2O5 and a molecular weight of 436.39 g/mol. Its IUPAC name is 1-(2-hydroxyethoxymethyl)-5-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-hydroxyethoxymethyl)-5-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrimidine-2,4-dione
PubChem CID54297114
Molecular FormulaC21H19F3N2O5
Molecular Weight436.39 g/mol
Exact Mass436.12
IUPAC Name1-(2-hydroxyethoxymethyl)-5-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(Oc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H19F3N2O5/c22-21(23,24)16-4-6-17(7-5-16)31-18-3-1-2-14(11-18)10-15-12-26(13-30-9-8-27)20(29)25-19(15)28/h1-7,11-12,27H,8-10,13H2,(H,25,28,29)
InChIKeySBOBWOHIJIMXCZ-UHFFFAOYSA-N
XLogP2.90
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxymethyl)-5-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(2-hydroxyethoxymethyl)-5-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrimidine-2,4-dione (CID 54297114) is 1-(2-hydroxyethoxymethyl)-5-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-hydroxyethoxymethyl)-5-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-hydroxyethoxymethyl)-5-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(Oc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-(2-hydroxyethoxymethyl)-5-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrimidine-2,4-dione?
The InChIKey is SBOBWOHIJIMXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O5/c22-21(23,24)16-4-6-17(7-5-16)31-18-3-1-2-14(11-18)10-15-12-26(13-30-9-8-27)20(29)25-19(15)28/h1-7,11-12,27H,8-10,13H2,(H,25,28,29).
What are the key properties of 1-(2-hydroxyethoxymethyl)-5-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrimidine-2,4-dione?
1-(2-hydroxyethoxymethyl)-5-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 436.39 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxymethyl)-5-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 54297114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).