2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C20H20N2O3 — CID 17403162

IUPAC2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(COc3cccc4c3CCCC4O)cc(=O)n2c1
InChIInChI=1S/C20H20N2O3/c1-13-8-9-19-21-14(10-20(24)22(19)11-13)12-25-18-7-3-4-15-16(18)5-2-6-17(15)23/h3-4,7-11,17,23H,2,5-6,12H2,1H3
InChIKeyLKYGQWLWJQMJCD-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.95
Rot. Bonds3

About 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 17403162) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID17403162
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(COc3cccc4c3CCCC4O)cc(=O)n2c1
InChIInChI=1S/C20H20N2O3/c1-13-8-9-19-21-14(10-20(24)22(19)11-13)12-25-18-7-3-4-15-16(18)5-2-6-17(15)23/h3-4,7-11,17,23H,2,5-6,12H2,1H3
InChIKeyLKYGQWLWJQMJCD-UHFFFAOYSA-N
XLogP2.95
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 17403162) is 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(COc3cccc4c3CCCC4O)cc(=O)n2c1.
What is the InChIKey of 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is LKYGQWLWJQMJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13-8-9-19-21-14(10-20(24)22(19)11-13)12-25-18-7-3-4-15-16(18)5-2-6-17(15)23/h3-4,7-11,17,23H,2,5-6,12H2,1H3.
What are the key properties of 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 336.39 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 17403162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).