4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)pyrimidin-2-amine

C17H22N4O — CID 112886203

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)pyrimidin-2-amine
SMILESCOCCCNc1nccc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C17H22N4O/c1-22-12-4-9-18-17-19-10-7-16(20-17)21-11-8-14-5-2-3-6-15(14)13-21/h2-3,5-7,10H,4,8-9,11-13H2,1H3,(H,18,19,20)
InChIKeyLQSYZNXMGOXFHI-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.49
Rot. Bonds6

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

4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)pyrimidin-2-amine (PubChem CID 112886203) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)pyrimidin-2-amine
PubChem CID112886203
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)pyrimidin-2-amine
SMILESCOCCCNc1nccc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C17H22N4O/c1-22-12-4-9-18-17-19-10-7-16(20-17)21-11-8-14-5-2-3-6-15(14)13-21/h2-3,5-7,10H,4,8-9,11-13H2,1H3,(H,18,19,20)
InChIKeyLQSYZNXMGOXFHI-UHFFFAOYSA-N
XLogP2.49
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)pyrimidin-2-amine
CID 112885872
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 112894274
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)pyrimidin-2-amine
CID 112886226
2,3-dihydroindol-1-yl-[2-(3-methoxypropylamino)pyrimidin-4-yl]methanone
CID 109300052
4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-pentylpyrimidin-2-amine
CID 112920323
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine
CID 112899597
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
CID 22526499
N-(2-methoxyethyl)-4-piperazin-1-ylpyrimidin-2-amine
CID 67087546
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]pyrimidin-4-amine
CID 112861185
4-(2,3-dihydroindol-1-yl)-N-(3-methoxypropyl)-6-phenylpyrimidin-2-amine
CID 112935296
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-propylpyrimidin-2-amine
CID 80812071
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]quinolin-8-amine
CID 112894308

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)pyrimidin-2-amine?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)pyrimidin-2-amine (CID 112886203) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)pyrimidin-2-amine?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)pyrimidin-2-amine is COCCCNc1nccc(N2CCc3ccccc3C2)n1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)pyrimidin-2-amine?
The InChIKey is LQSYZNXMGOXFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-22-12-4-9-18-17-19-10-7-16(20-17)21-11-8-14-5-2-3-6-15(14)13-21/h2-3,5-7,10H,4,8-9,11-13H2,1H3,(H,18,19,20).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)pyrimidin-2-amine?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)pyrimidin-2-amine has a molecular weight of 298.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)pyrimidin-2-amine is sourced from PubChem (CID 112886203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).