4-isoquinolin-8-yl-2-(methoxymethyl)-1H-pyrimidin-6-one

C15H13N3O2 — CID 136770401

IUPAC4-isoquinolin-8-yl-2-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1nc(-c2cccc3ccncc23)cc(=O)[nH]1
InChIInChI=1S/C15H13N3O2/c1-20-9-14-17-13(7-15(19)18-14)11-4-2-3-10-5-6-16-8-12(10)11/h2-8H,9H2,1H3,(H,17,18,19)
InChIKeyXDGULTRYWBWCIQ-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.13
Rot. Bonds3

About 4-isoquinolin-8-yl-2-(methoxymethyl)-1H-pyrimidin-6-one

4-isoquinolin-8-yl-2-(methoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136770401) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-isoquinolin-8-yl-2-(methoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-isoquinolin-8-yl-2-(methoxymethyl)-1H-pyrimidin-6-one
PubChem CID136770401
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name4-isoquinolin-8-yl-2-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1nc(-c2cccc3ccncc23)cc(=O)[nH]1
InChIInChI=1S/C15H13N3O2/c1-20-9-14-17-13(7-15(19)18-14)11-4-2-3-10-5-6-16-8-12(10)11/h2-8H,9H2,1H3,(H,17,18,19)
InChIKeyXDGULTRYWBWCIQ-UHFFFAOYSA-N
XLogP2.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-8-yl-2-(methoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-isoquinolin-8-yl-2-(methoxymethyl)-1H-pyrimidin-6-one (CID 136770401) is 4-isoquinolin-8-yl-2-(methoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-isoquinolin-8-yl-2-(methoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-isoquinolin-8-yl-2-(methoxymethyl)-1H-pyrimidin-6-one is COCc1nc(-c2cccc3ccncc23)cc(=O)[nH]1.
What is the InChIKey of 4-isoquinolin-8-yl-2-(methoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is XDGULTRYWBWCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-20-9-14-17-13(7-15(19)18-14)11-4-2-3-10-5-6-16-8-12(10)11/h2-8H,9H2,1H3,(H,17,18,19).
What are the key properties of 4-isoquinolin-8-yl-2-(methoxymethyl)-1H-pyrimidin-6-one?
4-isoquinolin-8-yl-2-(methoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 267.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-8-yl-2-(methoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136770401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).