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

C20H18N4O4 — CID 22531643

IUPAC2-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(Oc2ncnc(N3CCc4ccccc4C3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H18N4O4/c1-27-16-6-8-17(9-7-16)28-20-18(24(25)26)19(21-13-22-20)23-11-10-14-4-2-3-5-15(14)12-23/h2-9,13H,10-12H2,1H3
InChIKeySXRXAVGUOYFROF-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.75
Rot. Bonds5

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

2-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 22531643) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 2-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID22531643
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name2-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(Oc2ncnc(N3CCc4ccccc4C3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H18N4O4/c1-27-16-6-8-17(9-7-16)28-20-18(24(25)26)19(21-13-22-20)23-11-10-14-4-2-3-5-15(14)12-23/h2-9,13H,10-12H2,1H3
InChIKeySXRXAVGUOYFROF-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-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531642
4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489310
2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531604
4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482158
4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-5-amine
CID 19147484
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 22528085
4-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenoxy)-5-nitropyrimidine
CID 22539179
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
CID 22526499
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 22531609
1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole
CID 23481841
2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile
CID 133362932

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline (CID 22531643) is 2-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline is COc1ccc(Oc2ncnc(N3CCc4ccccc4C3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is SXRXAVGUOYFROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-27-16-6-8-17(9-7-16)28-20-18(24(25)26)19(21-13-22-20)23-11-10-14-4-2-3-5-15(14)12-23/h2-9,13H,10-12H2,1H3.
What are the key properties of 2-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
2-[6-(4-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-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 22531643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).