4-hydroxy-3-[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-methylpyran-2-one

C18H16N4O4 — CID 135930714

IUPAC4-hydroxy-3-[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-methylpyran-2-one
SMILESCOc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3ncnn32)cc1
InChIInChI=1S/C18H16N4O4/c1-10-7-15(23)16(17(24)26-10)13-8-14(22-18(21-13)19-9-20-22)11-3-5-12(25-2)6-4-11/h3-7,9,14,23H,8H2,1-2H3
InChIKeyANDCCPWDFKAUQF-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.37
Rot. Bonds3

About 4-hydroxy-3-[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-methylpyran-2-one

4-hydroxy-3-[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-methylpyran-2-one (PubChem CID 135930714) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-hydroxy-3-[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-methylpyran-2-one
PubChem CID135930714
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name4-hydroxy-3-[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-methylpyran-2-one
SMILESCOc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3ncnn32)cc1
InChIInChI=1S/C18H16N4O4/c1-10-7-15(23)16(17(24)26-10)13-8-14(22-18(21-13)19-9-20-22)11-3-5-12(25-2)6-4-11/h3-7,9,14,23H,8H2,1-2H3
InChIKeyANDCCPWDFKAUQF-UHFFFAOYSA-N
XLogP2.37
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-methylpyran-2-one (CID 135930714) is 4-hydroxy-3-[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-methylpyran-2-one is COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3ncnn32)cc1.
What is the InChIKey of 4-hydroxy-3-[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-methylpyran-2-one?
The InChIKey is ANDCCPWDFKAUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-10-7-15(23)16(17(24)26-10)13-8-14(22-18(21-13)19-9-20-22)11-3-5-12(25-2)6-4-11/h3-7,9,14,23H,8H2,1-2H3.
What are the key properties of 4-hydroxy-3-[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-methylpyran-2-one?
4-hydroxy-3-[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-methylpyran-2-one has a molecular weight of 352.35 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-6-methylpyran-2-one is sourced from PubChem (CID 135930714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).