2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidine-5-carboxamide

C21H28N4O3 — CID 109262828

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1OC)CN(c1ncc(C(=O)NCCC(C)C)cn1)CC2
InChIInChI=1S/C21H28N4O3/c1-14(2)5-7-22-20(26)17-11-23-21(24-12-17)25-8-6-15-9-18(27-3)19(28-4)10-16(15)13-25/h9-12,14H,5-8,13H2,1-4H3,(H,22,26)
InChIKeyQEZPKILWQWIIOK-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.83
Rot. Bonds7

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

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidine-5-carboxamide (PubChem CID 109262828) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidine-5-carboxamide
PubChem CID109262828
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1OC)CN(c1ncc(C(=O)NCCC(C)C)cn1)CC2
InChIInChI=1S/C21H28N4O3/c1-14(2)5-7-22-20(26)17-11-23-21(24-12-17)25-8-6-15-9-18(27-3)19(28-4)10-16(15)13-25/h9-12,14H,5-8,13H2,1-4H3,(H,22,26)
InChIKeyQEZPKILWQWIIOK-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide
CID 109253361
N-(3-methylbutyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253878
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)-[6-(3-methylbutylamino)-3-pyridinyl]methanone
CID 109160964
N-(3-methylbutyl)-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109263399
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylpyrimidine-4-carboxamide
CID 109338510
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 109247135
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine
CID 112899597
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylic acid
CID 4967934
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(furan-2-ylmethyl)pyridine-3-carboxamide
CID 109155413
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250135
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-methylbutyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidine-5-carboxamide (CID 109262828) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidine-5-carboxamide is COc1cc2c(cc1OC)CN(c1ncc(C(=O)NCCC(C)C)cn1)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidine-5-carboxamide?
The InChIKey is QEZPKILWQWIIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-14(2)5-7-22-20(26)17-11-23-21(24-12-17)25-8-6-15-9-18(27-3)19(28-4)10-16(15)13-25/h9-12,14H,5-8,13H2,1-4H3,(H,22,26).
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidine-5-carboxamide?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidine-5-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylbutyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109262828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).