1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione

C22H20F3N3O6 — CID 134384086

IUPAC1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2OC(CO)C(O)C2O)c(=O)n1Cc1cc(-c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C22H20F3N3O6/c23-22(24,25)14-3-1-2-12(8-14)13-4-6-26-15(9-13)10-28-17(30)5-7-27(21(28)33)20-19(32)18(31)16(11-29)34-20/h1-9,16,18-20,29,31-32H,10-11H2
InChIKeyGMACPYQNXVIEAN-UHFFFAOYSA-N
MW479.41 g/mol
LogP0.75
Rot. Bonds5

About 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione (PubChem CID 134384086) has the molecular formula C22H20F3N3O6 and a molecular weight of 479.41 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione
PubChem CID134384086
Molecular FormulaC22H20F3N3O6
Molecular Weight479.41 g/mol
Exact Mass479.13
IUPAC Name1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2OC(CO)C(O)C2O)c(=O)n1Cc1cc(-c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C22H20F3N3O6/c23-22(24,25)14-3-1-2-12(8-14)13-4-6-26-15(9-13)10-28-17(30)5-7-27(21(28)33)20-19(32)18(31)16(11-29)34-20/h1-9,16,18-20,29,31-32H,10-11H2
InChIKeyGMACPYQNXVIEAN-UHFFFAOYSA-N
XLogP0.75
TPSA126.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione (CID 134384086) is 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione is O=c1ccn(C2OC(CO)C(O)C2O)c(=O)n1Cc1cc(-c2cccc(C(F)(F)F)c2)ccn1.
What is the InChIKey of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione?
The InChIKey is GMACPYQNXVIEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O6/c23-22(24,25)14-3-1-2-12(8-14)13-4-6-26-15(9-13)10-28-17(30)5-7-27(21(28)33)20-19(32)18(31)16(11-29)34-20/h1-9,16,18-20,29,31-32H,10-11H2.
What are the key properties of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione?
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione has a molecular weight of 479.41 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 134384086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).