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

C20H17ClN4O3 — CID 22531604

IUPAC2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(Oc2ncnc(N3CCc4ccccc4C3)c2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H17ClN4O3/c1-13-10-16(6-7-17(13)21)28-20-18(25(26)27)19(22-12-23-20)24-9-8-14-4-2-3-5-15(14)11-24/h2-7,10,12H,8-9,11H2,1H3
InChIKeyJCELHBLCONINCF-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.70
Rot. Bonds4

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

2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 22531604) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is 2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID22531604
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(Oc2ncnc(N3CCc4ccccc4C3)c2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H17ClN4O3/c1-13-10-16(6-7-17(13)21)28-20-18(25(26)27)19(22-12-23-20)24-9-8-14-4-2-3-5-15(14)11-24/h2-7,10,12H,8-9,11H2,1H3
InChIKeyJCELHBLCONINCF-UHFFFAOYSA-N
XLogP4.70
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489271
2-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531643
4-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]morpholine
CID 23489641
2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531642
1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole
CID 23481841
ethyl 1-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494222
4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482158
6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22532089
N-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine
CID 23485073
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484859
N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 23478082
6-(4-chloro-3-methylphenoxy)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22533003

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline (CID 22531604) is 2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline is Cc1cc(Oc2ncnc(N3CCc4ccccc4C3)c2[N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is JCELHBLCONINCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-13-10-16(6-7-17(13)21)28-20-18(25(26)27)19(22-12-23-20)24-9-8-14-4-2-3-5-15(14)11-24/h2-7,10,12H,8-9,11H2,1H3.
What are the key properties of 2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 396.83 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 22531604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).