2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline

C20H18N4O4 — CID 22531642

IUPAC2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccccc1Oc1ncnc(N2CCc3ccccc3C2)c1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O4/c1-27-16-8-4-5-9-17(16)28-20-18(24(25)26)19(21-13-22-20)23-11-10-14-6-2-3-7-15(14)12-23/h2-9,13H,10-12H2,1H3
InChIKeyNLBMHXBOHJMIKL-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.75
Rot. Bonds5

About 2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline

2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 22531642) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID22531642
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccccc1Oc1ncnc(N2CCc3ccccc3C2)c1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O4/c1-27-16-8-4-5-9-17(16)28-20-18(24(25)26)19(21-13-22-20)23-11-10-14-6-2-3-7-15(14)12-23/h2-9,13H,10-12H2,1H3
InChIKeyNLBMHXBOHJMIKL-UHFFFAOYSA-N
XLogP3.75
TPSA90.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531643
2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531604
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
CID 22526499
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 22528085
1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane
CID 23479857
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484859
4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489310
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 22531609
2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile
CID 133362932
N,N-dibenzyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine
CID 23488331
2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole
CID 62230339
4-(2-methoxyphenoxy)-5-nitro-6-pyridin-3-yloxypyrimidine
CID 22538100

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline (CID 22531642) is 2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline is COc1ccccc1Oc1ncnc(N2CCc3ccccc3C2)c1[N+](=O)[O-].
What is the InChIKey of 2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is NLBMHXBOHJMIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-27-16-8-4-5-9-17(16)28-20-18(24(25)26)19(21-13-22-20)23-11-10-14-6-2-3-7-15(14)12-23/h2-9,13H,10-12H2,1H3.
What are the key properties of 2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 378.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 22531642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).