3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone

C20H17N3O2 — CID 162661158

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone
SMILESO=C(c1cccc(Oc2ncccn2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H17N3O2/c24-19(23-12-9-15-5-1-2-6-17(15)14-23)16-7-3-8-18(13-16)25-20-21-10-4-11-22-20/h1-8,10-11,13H,9,12,14H2
InChIKeyIKGBKAAVCVZUGA-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.47
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone (PubChem CID 162661158) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone
PubChem CID162661158
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone
SMILESO=C(c1cccc(Oc2ncccn2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H17N3O2/c24-19(23-12-9-15-5-1-2-6-17(15)14-23)16-7-3-8-18(13-16)25-20-21-10-4-11-22-20/h1-8,10-11,13H,9,12,14H2
InChIKeyIKGBKAAVCVZUGA-UHFFFAOYSA-N
XLogP3.47
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(3-pyridin-2-yloxyphenyl)methanone
CID 90596810
[3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 8815270
3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanone
CID 133343409
3,4-dihydro-1H-isoquinolin-2-yl-[2-(3-methoxyanilino)-4-pyridinyl]methanone
CID 109172363
(4-cyclopropylidenepiperidin-1-yl)-(3-pyridin-2-yloxyphenyl)methanone
CID 121187049
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 122516952
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone
CID 121153325
(3-phenoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 5137959
3,4-dihydro-1H-isoquinolin-2-yl-(2-imidazol-1-yl-4-pyridinyl)methanone
CID 51085833
[2-(2,3-dihydroindole-1-carbonyl)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109087851
(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3479388
N-(2,6-difluorophenyl)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 109055372

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone (CID 162661158) is 3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone is O=C(c1cccc(Oc2ncccn2)c1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone?
The InChIKey is IKGBKAAVCVZUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c24-19(23-12-9-15-5-1-2-6-17(15)14-23)16-7-3-8-18(13-16)25-20-21-10-4-11-22-20/h1-8,10-11,13H,9,12,14H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone has a molecular weight of 331.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone is sourced from PubChem (CID 162661158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).