1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(4-propan-2-ylphenyl)triazol-4-yl]pyrimidine-2,4-dione

C20H23N5O5 — CID 71589749

IUPAC1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(4-propan-2-ylphenyl)triazol-4-yl]pyrimidine-2,4-dione
SMILESCC(C)c1ccc(-n2cc(-c3cn(C4CC(O)C(CO)O4)c(=O)[nH]c3=O)nn2)cc1
InChIInChI=1S/C20H23N5O5/c1-11(2)12-3-5-13(6-4-12)25-9-15(22-23-25)14-8-24(20(29)21-19(14)28)18-7-16(27)17(10-26)30-18/h3-6,8-9,11,16-18,26-27H,7,10H2,1-2H3,(H,21,28,29)
InChIKeyCWXIMTHKBVVBDI-UHFFFAOYSA-N
MW413.43 g/mol
LogP0.55
Rot. Bonds5

About 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(4-propan-2-ylphenyl)triazol-4-yl]pyrimidine-2,4-dione

1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(4-propan-2-ylphenyl)triazol-4-yl]pyrimidine-2,4-dione (PubChem CID 71589749) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(4-propan-2-ylphenyl)triazol-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(4-propan-2-ylphenyl)triazol-4-yl]pyrimidine-2,4-dione
PubChem CID71589749
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(4-propan-2-ylphenyl)triazol-4-yl]pyrimidine-2,4-dione
SMILESCC(C)c1ccc(-n2cc(-c3cn(C4CC(O)C(CO)O4)c(=O)[nH]c3=O)nn2)cc1
InChIInChI=1S/C20H23N5O5/c1-11(2)12-3-5-13(6-4-12)25-9-15(22-23-25)14-8-24(20(29)21-19(14)28)18-7-16(27)17(10-26)30-18/h3-6,8-9,11,16-18,26-27H,7,10H2,1-2H3,(H,21,28,29)
InChIKeyCWXIMTHKBVVBDI-UHFFFAOYSA-N
XLogP0.55
TPSA135.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(4-propan-2-ylphenyl)triazol-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(4-propan-2-ylphenyl)triazol-4-yl]pyrimidine-2,4-dione (CID 71589749) is 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(4-propan-2-ylphenyl)triazol-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(4-propan-2-ylphenyl)triazol-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(4-propan-2-ylphenyl)triazol-4-yl]pyrimidine-2,4-dione is CC(C)c1ccc(-n2cc(-c3cn(C4CC(O)C(CO)O4)c(=O)[nH]c3=O)nn2)cc1.
What is the InChIKey of 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(4-propan-2-ylphenyl)triazol-4-yl]pyrimidine-2,4-dione?
The InChIKey is CWXIMTHKBVVBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-11(2)12-3-5-13(6-4-12)25-9-15(22-23-25)14-8-24(20(29)21-19(14)28)18-7-16(27)17(10-26)30-18/h3-6,8-9,11,16-18,26-27H,7,10H2,1-2H3,(H,21,28,29).
What are the key properties of 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(4-propan-2-ylphenyl)triazol-4-yl]pyrimidine-2,4-dione?
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(4-propan-2-ylphenyl)triazol-4-yl]pyrimidine-2,4-dione has a molecular weight of 413.43 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(4-propan-2-ylphenyl)triazol-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 71589749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).