(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone

C21H28N4O3 — CID 109311178

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccnc(NCCC(C)C)n1)CC2
InChIInChI=1S/C21H28N4O3/c1-14(2)5-8-22-21-23-9-6-17(24-21)20(26)25-10-7-15-11-18(27-3)19(28-4)12-16(15)13-25/h6,9,11-12,14H,5,7-8,10,13H2,1-4H3,(H,22,23,24)
InChIKeyLAEAYUMNOWMZTJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.15
Rot. Bonds7

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone (PubChem CID 109311178) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone
PubChem CID109311178
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccnc(NCCC(C)C)n1)CC2
InChIInChI=1S/C21H28N4O3/c1-14(2)5-8-22-21-23-9-6-17(24-21)20(26)25-10-7-15-11-18(27-3)19(28-4)12-16(15)13-25/h6,9,11-12,14H,5,7-8,10,13H2,1-4H3,(H,22,23,24)
InChIKeyLAEAYUMNOWMZTJ-UHFFFAOYSA-N
XLogP3.15
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone with MolForge

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Related Compounds

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine
CID 112899597
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)pyridazin-3-yl]methanone
CID 109124705
[2-(3-methylbutylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302252
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone
CID 109160964
ethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109310281
[2-(3-methylbutylamino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109310655
3,4-dihydro-1H-isoquinolin-2-yl-[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanone
CID 109308091
2-(3-methylbutylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-4-carboxamide
CID 109311828
(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone
CID 109309440
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(propylamino)pyrimidin-5-yl]methanone
CID 109246740
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109296958
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone (CID 109311178) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone is COc1cc2c(cc1OC)CN(C(=O)c1ccnc(NCCC(C)C)n1)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone?
The InChIKey is LAEAYUMNOWMZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-14(2)5-8-22-21-23-9-6-17(24-21)20(26)25-10-7-15-11-18(27-3)19(28-4)12-16(15)13-25/h6,9,11-12,14H,5,7-8,10,13H2,1-4H3,(H,22,23,24).
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone has a molecular weight of 384.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109311178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).