N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide

C22H20N4O2 — CID 109308059

IUPACN-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2ccnc(N3CCc4ccccc4C3)n2)c1
InChIInChI=1S/C22H20N4O2/c1-15(27)17-7-4-8-19(13-17)24-21(28)20-9-11-23-22(25-20)26-12-10-16-5-2-3-6-18(16)14-26/h2-9,11,13H,10,12,14H2,1H3,(H,24,28)
InChIKeyNYWRSWCPPVICQL-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.49
Rot. Bonds4

About N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide

N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide (PubChem CID 109308059) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
PubChem CID109308059
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC NameN-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2ccnc(N3CCc4ccccc4C3)n2)c1
InChIInChI=1S/C22H20N4O2/c1-15(27)17-7-4-8-19(13-17)24-21(28)20-9-11-23-22(25-20)26-12-10-16-5-2-3-6-18(16)14-26/h2-9,11,13H,10,12,14H2,1H3,(H,24,28)
InChIKeyNYWRSWCPPVICQL-UHFFFAOYSA-N
XLogP3.49
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidine-4-carboxamide
CID 109330586
N-(3-acetylphenyl)-2-(2,3-dihydroindol-1-yl)pyrimidine-4-carboxamide
CID 109314422
N-(2,6-dichlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109308078
N-(2,6-difluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109308085
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109308015
N-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 53362921
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109308071
N-(4-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidine-4-carboxamide
CID 109330587
methyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate
CID 112894402
2-(4-methylpiperazin-1-yl)-N-phenylpyrimidine-4-carboxamide
CID 109302090
N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 53362973
N-(3-acetylphenyl)-2-anilinopyrimidine-4-carboxamide
CID 109313448

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide (CID 109308059) is N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide is CC(=O)c1cccc(NC(=O)c2ccnc(N3CCc4ccccc4C3)n2)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The InChIKey is NYWRSWCPPVICQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-15(27)17-7-4-8-19(13-17)24-21(28)20-9-11-23-22(25-20)26-12-10-16-5-2-3-6-18(16)14-26/h2-9,11,13H,10,12,14H2,1H3,(H,24,28).
What are the key properties of N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109308059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).