6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine

C22H23N5O2 — CID 23486536

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
SMILESCC(C)c1ccc(Nc2ncnc(N3CCc4ccccc4C3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H23N5O2/c1-15(2)16-7-9-19(10-8-16)25-21-20(27(28)29)22(24-14-23-21)26-12-11-17-5-3-4-6-18(17)13-26/h3-10,14-15H,11-13H2,1-2H3,(H,23,24,25)
InChIKeyFMQUOSBDFCTVNC-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.81
Rot. Bonds5

About 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine

6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine (PubChem CID 23486536) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
PubChem CID23486536
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
SMILESCC(C)c1ccc(Nc2ncnc(N3CCc4ccccc4C3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H23N5O2/c1-15(2)16-7-9-19(10-8-16)25-21-20(27(28)29)22(24-14-23-21)26-12-11-17-5-3-4-6-18(17)13-26/h3-10,14-15H,11-13H2,1-2H3,(H,23,24,25)
InChIKeyFMQUOSBDFCTVNC-UHFFFAOYSA-N
XLogP4.81
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
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

6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482894
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484859
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 22528085
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 22527662
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 22531609
N-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine
CID 23485073
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486656
5-nitro-4-N-(1-phenylethyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486521
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
CID 22526499
N-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine
CID 22003868
4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486634

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine (CID 23486536) is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine is CC(C)c1ccc(Nc2ncnc(N3CCc4ccccc4C3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine?
The InChIKey is FMQUOSBDFCTVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-15(2)16-7-9-19(10-8-16)25-21-20(27(28)29)22(24-14-23-21)26-12-11-17-5-3-4-6-18(17)13-26/h3-10,14-15H,11-13H2,1-2H3,(H,23,24,25).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine?
6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine has a molecular weight of 389.46 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 23486536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).