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

C23H22N4O2 — CID 109330587

IUPACN-(4-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidine-4-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cc(C)nc(N3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C23H22N4O2/c1-15-13-21(22(29)25-20-9-7-17(8-10-20)16(2)28)26-23(24-15)27-12-11-18-5-3-4-6-19(18)14-27/h3-10,13H,11-12,14H2,1-2H3,(H,25,29)
InChIKeyCMKIUGDFWJOCQX-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.80
Rot. Bonds4

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

N-(4-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109330587) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidine-4-carboxamide
PubChem CID109330587
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC NameN-(4-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidine-4-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cc(C)nc(N3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C23H22N4O2/c1-15-13-21(22(29)25-20-9-7-17(8-10-20)16(2)28)26-23(24-15)27-12-11-18-5-3-4-6-19(18)14-27/h3-10,13H,11-12,14H2,1-2H3,(H,25,29)
InChIKeyCMKIUGDFWJOCQX-UHFFFAOYSA-N
XLogP3.80
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.80
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
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109330561
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109330570
N-(4-acetylphenyl)-6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidine-4-carboxamide
CID 109337849
N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109308059
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109371649
N-(4-acetamidophenyl)-2-(4-acetylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326640
N-(3-acetylphenyl)-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326383
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109323127
N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350716
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109371663
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109371660

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidine-4-carboxamide (CID 109330587) is N-(4-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidine-4-carboxamide is CC(=O)c1ccc(NC(=O)c2cc(C)nc(N3CCc4ccccc4C3)n2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is CMKIUGDFWJOCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-15-13-21(22(29)25-20-9-7-17(8-10-20)16(2)28)26-23(24-15)27-12-11-18-5-3-4-6-19(18)14-27/h3-10,13H,11-12,14H2,1-2H3,(H,25,29).
What are the key properties of N-(4-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidine-4-carboxamide?
N-(4-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109330587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).