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

C22H20F3N3O6 — CID 142312192

IUPAC1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)C(O)C2O)c(=O)n1Cc1cc(-c2ccc(C(F)(F)F)cc2)ccn1
InChIInChI=1S/C22H20F3N3O6/c23-22(24,25)14-3-1-12(2-4-14)13-5-7-26-15(9-13)10-28-17(30)6-8-27(21(28)33)20-19(32)18(31)16(11-29)34-20/h1-9,16,18-20,29,31-32H,10-11H2/t16-,18?,19?,20-/m1/s1
InChIKeyOCVFVWDNIXMITJ-SGZDXZSOSA-N
MW479.41 g/mol
LogP0.75
Rot. Bonds5

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

1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione (PubChem CID 142312192) has the molecular formula C22H20F3N3O6 and a molecular weight of 479.41 g/mol. Its IUPAC name is 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione
PubChem CID142312192
Molecular FormulaC22H20F3N3O6
Molecular Weight479.41 g/mol
Exact Mass479.13
IUPAC Name1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)C(O)C2O)c(=O)n1Cc1cc(-c2ccc(C(F)(F)F)cc2)ccn1
InChIInChI=1S/C22H20F3N3O6/c23-22(24,25)14-3-1-12(2-4-14)13-5-7-26-15(9-13)10-28-17(30)6-8-27(21(28)33)20-19(32)18(31)16(11-29)34-20/h1-9,16,18-20,29,31-32H,10-11H2/t16-,18?,19?,20-/m1/s1
InChIKeyOCVFVWDNIXMITJ-SGZDXZSOSA-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-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione (CID 142312192) is 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CO)C(O)C2O)c(=O)n1Cc1cc(-c2ccc(C(F)(F)F)cc2)ccn1.
What is the InChIKey of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione?
The InChIKey is OCVFVWDNIXMITJ-SGZDXZSOSA-N. The full InChI is InChI=1S/C22H20F3N3O6/c23-22(24,25)14-3-1-12(2-4-14)13-5-7-26-15(9-13)10-28-17(30)6-8-27(21(28)33)20-19(32)18(31)16(11-29)34-20/h1-9,16,18-20,29,31-32H,10-11H2/t16-,18?,19?,20-/m1/s1.
What are the key properties of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione?
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[4-(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-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 142312192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).