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

C17H21N5O3 — CID 22526499

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
SMILESCOCCCNc1ncnc(N2CCc3ccccc3C2)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O3/c1-25-10-4-8-18-16-15(22(23)24)17(20-12-19-16)21-9-7-13-5-2-3-6-14(13)11-21/h2-3,5-6,12H,4,7-11H2,1H3,(H,18,19,20)
InChIKeyMSUUYCZGAWNXSQ-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.40
Rot. Bonds7

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

6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine (PubChem CID 22526499) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
PubChem CID22526499
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
SMILESCOCCCNc1ncnc(N2CCc3ccccc3C2)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O3/c1-25-10-4-8-18-16-15(22(23)24)17(20-12-19-16)21-9-7-13-5-2-3-6-14(13)11-21/h2-3,5-6,12H,4,7-11H2,1H3,(H,18,19,20)
InChIKeyMSUUYCZGAWNXSQ-UHFFFAOYSA-N
XLogP2.40
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine
CID 22526197
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
CID 22526581
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 22528085
N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491898
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484859
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-(4-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482894
2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531642
6-N-(3-methoxypropyl)-4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22526593
6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486536
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 22531609
N-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine
CID 22003868

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine (CID 22526499) is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine is COCCCNc1ncnc(N2CCc3ccccc3C2)c1[N+](=O)[O-].
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine?
The InChIKey is MSUUYCZGAWNXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-25-10-4-8-18-16-15(22(23)24)17(20-12-19-16)21-9-7-13-5-2-3-6-14(13)11-21/h2-3,5-6,12H,4,7-11H2,1H3,(H,18,19,20).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine?
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine has a molecular weight of 343.39 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22526499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).