[5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1,3-dioxan-2-yl]methyl benzoate

C18H17N5O5 — CID 10833819

IUPAC[5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1,3-dioxan-2-yl]methyl benzoate
SMILESO=C(OCC1OCC(n2ccc(-n3cncn3)nc2=O)CO1)c1ccccc1
InChIInChI=1S/C18H17N5O5/c24-17(13-4-2-1-3-5-13)28-10-16-26-8-14(9-27-16)22-7-6-15(21-18(22)25)23-12-19-11-20-23/h1-7,11-12,14,16H,8-10H2
InChIKeyYTWDGXIYYJFEEZ-UHFFFAOYSA-N
MW383.36 g/mol
LogP0.60
Rot. Bonds5

About [5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1,3-dioxan-2-yl]methyl benzoate

[5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1,3-dioxan-2-yl]methyl benzoate (PubChem CID 10833819) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is [5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1,3-dioxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1,3-dioxan-2-yl]methyl benzoate
PubChem CID10833819
Molecular FormulaC18H17N5O5
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC Name[5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1,3-dioxan-2-yl]methyl benzoate
SMILESO=C(OCC1OCC(n2ccc(-n3cncn3)nc2=O)CO1)c1ccccc1
InChIInChI=1S/C18H17N5O5/c24-17(13-4-2-1-3-5-13)28-10-16-26-8-14(9-27-16)22-7-6-15(21-18(22)25)23-12-19-11-20-23/h1-7,11-12,14,16H,8-10H2
InChIKeyYTWDGXIYYJFEEZ-UHFFFAOYSA-N
XLogP0.60
TPSA110.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1,3-dioxan-2-yl]methyl benzoate?
The IUPAC name of [5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1,3-dioxan-2-yl]methyl benzoate (CID 10833819) is [5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1,3-dioxan-2-yl]methyl benzoate.
What is the SMILES notation for [5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1,3-dioxan-2-yl]methyl benzoate?
The canonical SMILES for [5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1,3-dioxan-2-yl]methyl benzoate is O=C(OCC1OCC(n2ccc(-n3cncn3)nc2=O)CO1)c1ccccc1.
What is the InChIKey of [5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1,3-dioxan-2-yl]methyl benzoate?
The InChIKey is YTWDGXIYYJFEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5/c24-17(13-4-2-1-3-5-13)28-10-16-26-8-14(9-27-16)22-7-6-15(21-18(22)25)23-12-19-11-20-23/h1-7,11-12,14,16H,8-10H2.
What are the key properties of [5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1,3-dioxan-2-yl]methyl benzoate?
[5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1,3-dioxan-2-yl]methyl benzoate has a molecular weight of 383.36 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1,3-dioxan-2-yl]methyl benzoate is sourced from PubChem (CID 10833819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).