4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-pentylpyrimidin-2-amine

C19H26N4 — CID 112920323

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-pentylpyrimidin-2-amine
SMILESCCCCCNc1nc(C)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C19H26N4/c1-3-4-7-11-20-19-21-15(2)13-18(22-19)23-12-10-16-8-5-6-9-17(16)14-23/h5-6,8-9,13H,3-4,7,10-12,14H2,1-2H3,(H,20,21,22)
InChIKeyOCEVXULEASNSOR-UHFFFAOYSA-N
MW310.45 g/mol
LogP3.95
Rot. Bonds6

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-pentylpyrimidin-2-amine

4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-pentylpyrimidin-2-amine (PubChem CID 112920323) has the molecular formula C19H26N4 and a molecular weight of 310.45 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-pentylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-pentylpyrimidin-2-amine
PubChem CID112920323
Molecular FormulaC19H26N4
Molecular Weight310.45 g/mol
Exact Mass310.22
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-pentylpyrimidin-2-amine
SMILESCCCCCNc1nc(C)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C19H26N4/c1-3-4-7-11-20-19-21-15(2)13-18(22-19)23-12-10-16-8-5-6-9-17(16)14-23/h5-6,8-9,13H,3-4,7,10-12,14H2,1-2H3,(H,20,21,22)
InChIKeyOCEVXULEASNSOR-UHFFFAOYSA-N
XLogP3.95
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,6-dimethylpyrimidin-2-amine
CID 80767534
4-methyl-N-pentyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112922177
N-butyl-4-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-2-amine
CID 112908361
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethylphenyl)-6-methylpyrimidin-2-amine
CID 112920337
N-butyl-4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112908336
1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea
CID 100776580
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-2-amine
CID 112920388
4-[2-(butylamino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112908286
2,3-dihydroindol-1-yl-[6-methyl-2-(pentylamino)pyrimidin-4-yl]methanone
CID 109333320
ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112920394
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylpyrimidin-4-amine
CID 80767695
4-(1,3-dihydroisoindol-2-yl)-N,6-dimethylpyrimidin-2-amine
CID 80822586

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-pentylpyrimidin-2-amine?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-pentylpyrimidin-2-amine (CID 112920323) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-pentylpyrimidin-2-amine.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-pentylpyrimidin-2-amine?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-pentylpyrimidin-2-amine is CCCCCNc1nc(C)cc(N2CCc3ccccc3C2)n1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-pentylpyrimidin-2-amine?
The InChIKey is OCEVXULEASNSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4/c1-3-4-7-11-20-19-21-15(2)13-18(22-19)23-12-10-16-8-5-6-9-17(16)14-23/h5-6,8-9,13H,3-4,7,10-12,14H2,1-2H3,(H,20,21,22).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-pentylpyrimidin-2-amine?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-pentylpyrimidin-2-amine has a molecular weight of 310.45 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-pentylpyrimidin-2-amine is sourced from PubChem (CID 112920323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).