2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide

C19H22N4O3S — CID 109307989

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
SMILESCN(C(=O)c1ccnc(N2CCc3ccccc3C2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H22N4O3S/c1-22(16-8-11-27(25,26)13-16)18(24)17-6-9-20-19(21-17)23-10-7-14-4-2-3-5-15(14)12-23/h2-6,9,16H,7-8,10-13H2,1H3
InChIKeyAMYFPAUINZMQDD-UHFFFAOYSA-N
MW386.48 g/mol
LogP1.30
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide (PubChem CID 109307989) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
PubChem CID109307989
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
SMILESCN(C(=O)c1ccnc(N2CCc3ccccc3C2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H22N4O3S/c1-22(16-8-11-27(25,26)13-16)18(24)17-6-9-20-19(21-17)23-10-7-14-4-2-3-5-15(14)12-23/h2-6,9,16H,7-8,10-13H2,1H3
InChIKeyAMYFPAUINZMQDD-UHFFFAOYSA-N
XLogP1.30
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298262
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine
CID 112894202
2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
CID 109331479
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9248477
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidin-2-amine
CID 112894211
6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 113343275
6-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 62240492
4-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109209169
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide
CID 108977221
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109309366
N-(1,1-dioxothiolan-3-yl)-N-methyl-2,3-dihydroindole-1-carboxamide
CID 108989408
4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109088416

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide (CID 109307989) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide is CN(C(=O)c1ccnc(N2CCc3ccccc3C2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide?
The InChIKey is AMYFPAUINZMQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-22(16-8-11-27(25,26)13-16)18(24)17-6-9-20-19(21-17)23-10-7-14-4-2-3-5-15(14)12-23/h2-6,9,16H,7-8,10-13H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide has a molecular weight of 386.48 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109307989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).