7-iodo-6-(5-methoxypyrimidin-2-yl)-2-pentylisoquinolin-1-one

C19H20IN3O2 — CID 170385609

IUPAC7-iodo-6-(5-methoxypyrimidin-2-yl)-2-pentylisoquinolin-1-one
SMILESCCCCCn1ccc2cc(-c3ncc(OC)cn3)c(I)cc2c1=O
InChIInChI=1S/C19H20IN3O2/c1-3-4-5-7-23-8-6-13-9-16(17(20)10-15(13)19(23)24)18-21-11-14(25-2)12-22-18/h6,8-12H,3-5,7H2,1-2H3
InChIKeyVINPMTVWOJVANP-UHFFFAOYSA-N
MW449.29 g/mol
LogP4.26
Rot. Bonds6

About 7-iodo-6-(5-methoxypyrimidin-2-yl)-2-pentylisoquinolin-1-one

7-iodo-6-(5-methoxypyrimidin-2-yl)-2-pentylisoquinolin-1-one (PubChem CID 170385609) has the molecular formula C19H20IN3O2 and a molecular weight of 449.29 g/mol. Its IUPAC name is 7-iodo-6-(5-methoxypyrimidin-2-yl)-2-pentylisoquinolin-1-one.

Molecular Properties

Compound Name7-iodo-6-(5-methoxypyrimidin-2-yl)-2-pentylisoquinolin-1-one
PubChem CID170385609
Molecular FormulaC19H20IN3O2
Molecular Weight449.29 g/mol
Exact Mass449.06
IUPAC Name7-iodo-6-(5-methoxypyrimidin-2-yl)-2-pentylisoquinolin-1-one
SMILESCCCCCn1ccc2cc(-c3ncc(OC)cn3)c(I)cc2c1=O
InChIInChI=1S/C19H20IN3O2/c1-3-4-5-7-23-8-6-13-9-16(17(20)10-15(13)19(23)24)18-21-11-14(25-2)12-22-18/h6,8-12H,3-5,7H2,1-2H3
InChIKeyVINPMTVWOJVANP-UHFFFAOYSA-N
XLogP4.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one
CID 170048573
2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile
CID 169118586
7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 176688076
6-(4-aminoquinazolin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one
CID 169119339
7-fluoro-2-propyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 169118966
6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169118191
2-(4-aminobutyl)-6-butoxyisoquinolin-1-one
CID 82063089
6-(4-amino-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one
CID 169118547
11-butyl-4-(4-methoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 16653855
6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-pentylisoquinolin-1-one
CID 169118804
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one
CID 169119102
2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-pentylpyrido[4,3-g]isoquinoline-1,9-dione
CID 71671202

Frequently Asked Questions

What is the IUPAC name of 7-iodo-6-(5-methoxypyrimidin-2-yl)-2-pentylisoquinolin-1-one?
The IUPAC name of 7-iodo-6-(5-methoxypyrimidin-2-yl)-2-pentylisoquinolin-1-one (CID 170385609) is 7-iodo-6-(5-methoxypyrimidin-2-yl)-2-pentylisoquinolin-1-one.
What is the SMILES notation for 7-iodo-6-(5-methoxypyrimidin-2-yl)-2-pentylisoquinolin-1-one?
The canonical SMILES for 7-iodo-6-(5-methoxypyrimidin-2-yl)-2-pentylisoquinolin-1-one is CCCCCn1ccc2cc(-c3ncc(OC)cn3)c(I)cc2c1=O.
What is the InChIKey of 7-iodo-6-(5-methoxypyrimidin-2-yl)-2-pentylisoquinolin-1-one?
The InChIKey is VINPMTVWOJVANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20IN3O2/c1-3-4-5-7-23-8-6-13-9-16(17(20)10-15(13)19(23)24)18-21-11-14(25-2)12-22-18/h6,8-12H,3-5,7H2,1-2H3.
What are the key properties of 7-iodo-6-(5-methoxypyrimidin-2-yl)-2-pentylisoquinolin-1-one?
7-iodo-6-(5-methoxypyrimidin-2-yl)-2-pentylisoquinolin-1-one has a molecular weight of 449.29 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-6-(5-methoxypyrimidin-2-yl)-2-pentylisoquinolin-1-one is sourced from PubChem (CID 170385609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).