N-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide

C21H28N4O3 — CID 109311171

IUPACN-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide
SMILESCCCCN(C)C(=O)c1ccnc(N2CCc3cc(OC)c(OC)cc3C2)n1
InChIInChI=1S/C21H28N4O3/c1-5-6-10-24(2)20(26)17-7-9-22-21(23-17)25-11-8-15-12-18(27-3)19(28-4)13-16(15)14-25/h7,9,12-13H,5-6,8,10-11,14H2,1-4H3
InChIKeyYLHIAJIPXOVKAE-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.93
Rot. Bonds7

About N-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide

N-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide (PubChem CID 109311171) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide
PubChem CID109311171
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide
SMILESCCCCN(C)C(=O)c1ccnc(N2CCc3cc(OC)c(OC)cc3C2)n1
InChIInChI=1S/C21H28N4O3/c1-5-6-10-24(2)20(26)17-7-9-22-21(23-17)25-11-8-15-12-18(27-3)19(28-4)13-16(15)14-25/h7,9,12-13H,5-6,8,10-11,14H2,1-4H3
InChIKeyYLHIAJIPXOVKAE-UHFFFAOYSA-N
XLogP2.93
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyridine-2-carboxamide
CID 109216819
N-butyl-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyridine-2-carboxamide
CID 109195041
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109296958
methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]acetate
CID 167882627
N-butyl-N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 109310342
N-butyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidin-4-amine
CID 112863711
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide
CID 109253361
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyrimidin-2-amine
CID 112899186
6,7-dimethoxy-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 112884051
[5-[butyl(methyl)amino]pyrazin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109287203
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide
CID 108965938
1-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
CID 25158236

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide?
The IUPAC name of N-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide (CID 109311171) is N-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide is CCCCN(C)C(=O)c1ccnc(N2CCc3cc(OC)c(OC)cc3C2)n1.
What is the InChIKey of N-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide?
The InChIKey is YLHIAJIPXOVKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-5-6-10-24(2)20(26)17-7-9-22-21(23-17)25-11-8-15-12-18(27-3)19(28-4)13-16(15)14-25/h7,9,12-13H,5-6,8,10-11,14H2,1-4H3.
What are the key properties of N-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide?
N-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109311171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).