2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide

C21H29N5O3 — CID 109253361

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1OC)CN(c1ncc(C(=O)NCCCN(C)C)cn1)CC2
InChIInChI=1S/C21H29N5O3/c1-25(2)8-5-7-22-20(27)17-12-23-21(24-13-17)26-9-6-15-10-18(28-3)19(29-4)11-16(15)14-26/h10-13H,5-9,14H2,1-4H3,(H,22,27)
InChIKeyNUYKOUAICDXYJA-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.74
Rot. Bonds8

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide (PubChem CID 109253361) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide
PubChem CID109253361
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1OC)CN(c1ncc(C(=O)NCCCN(C)C)cn1)CC2
InChIInChI=1S/C21H29N5O3/c1-25(2)8-5-7-22-20(27)17-12-23-21(24-13-17)26-9-6-15-10-18(28-3)19(29-4)11-16(15)14-26/h10-13H,5-9,14H2,1-4H3,(H,22,27)
InChIKeyNUYKOUAICDXYJA-UHFFFAOYSA-N
XLogP1.74
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidine-5-carboxamide
CID 109262828
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylpyrimidine-4-carboxamide
CID 109338510
N-[3-(dimethylamino)propyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide
CID 109253348
N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide
CID 2315964
N-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide
CID 109311171
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109296958
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylic acid
CID 4967934
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
N-butyl-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyridine-2-carboxamide
CID 109195041
N-(3-methoxypropyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250092
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(furan-2-ylmethyl)pyridine-3-carboxamide
CID 109155413
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109103448

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide (CID 109253361) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide is COc1cc2c(cc1OC)CN(c1ncc(C(=O)NCCCN(C)C)cn1)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide?
The InChIKey is NUYKOUAICDXYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-25(2)8-5-7-22-20(27)17-12-23-21(24-13-17)26-9-6-15-10-18(28-3)19(29-4)11-16(15)14-26/h10-13H,5-9,14H2,1-4H3,(H,22,27).
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 109253361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).