6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine

C20H26N6O3 — CID 22526197

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCCCN2CCOCC2)ncnc1N1CCc2ccccc2C1
InChIInChI=1S/C20H26N6O3/c27-26(28)18-19(21-7-3-8-24-10-12-29-13-11-24)22-15-23-20(18)25-9-6-16-4-1-2-5-17(16)14-25/h1-2,4-5,15H,3,6-14H2,(H,21,22,23)
InChIKeyNZPPBEWRPNMNRA-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.08
Rot. Bonds7

About 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine

6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine (PubChem CID 22526197) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine
PubChem CID22526197
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCCCN2CCOCC2)ncnc1N1CCc2ccccc2C1
InChIInChI=1S/C20H26N6O3/c27-26(28)18-19(21-7-3-8-24-10-12-29-13-11-24)22-15-23-20(18)25-9-6-16-4-1-2-5-17(16)14-25/h1-2,4-5,15H,3,6-14H2,(H,21,22,23)
InChIKeyNZPPBEWRPNMNRA-UHFFFAOYSA-N
XLogP2.08
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490582
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
CID 22526499
6-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine
CID 23492249
6-morpholin-4-yl-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489505
6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487909
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 22528085
4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 2959291
6-morpholin-4-yl-5-nitro-N-propylpyrimidin-4-amine
CID 23487272
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 22527662
6-N-(3-methoxypropyl)-4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22526593
4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22526205
6-imidazol-1-yl-N-(2-morpholin-4-ylethyl)-5-nitropyrimidin-4-amine
CID 22538786

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine (CID 22526197) is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(NCCCN2CCOCC2)ncnc1N1CCc2ccccc2C1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine?
The InChIKey is NZPPBEWRPNMNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c27-26(28)18-19(21-7-3-8-24-10-12-29-13-11-24)22-15-23-20(18)25-9-6-16-4-1-2-5-17(16)14-25/h1-2,4-5,15H,3,6-14H2,(H,21,22,23).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine?
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine has a molecular weight of 398.47 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22526197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).