N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide

C22H21N5O2 — CID 109350716

IUPACN-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2cc(N3CCc4ccccc4C3)ncn2)cc1
InChIInChI=1S/C22H21N5O2/c1-15(28)25-18-6-8-19(9-7-18)26-22(29)20-12-21(24-14-23-20)27-11-10-16-4-2-3-5-17(16)13-27/h2-9,12,14H,10-11,13H2,1H3,(H,25,28)(H,26,29)
InChIKeyQZUOCTGNTYZXTE-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.25
Rot. Bonds4

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

N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide (PubChem CID 109350716) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
PubChem CID109350716
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC NameN-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2cc(N3CCc4ccccc4C3)ncn2)cc1
InChIInChI=1S/C22H21N5O2/c1-15(28)25-18-6-8-19(9-7-18)26-22(29)20-12-21(24-14-23-20)27-11-10-16-4-2-3-5-17(16)13-27/h2-9,12,14H,10-11,13H2,1H3,(H,25,28)(H,26,29)
InChIKeyQZUOCTGNTYZXTE-UHFFFAOYSA-N
XLogP3.25
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350691
N-(4-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350736
N-(3-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350735
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109371649
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]acetamide;hydrochloride
CID 141068267
N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 109158394
N-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 53362968
N-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109340038
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)pyridine-2-carboxamide
CID 109192088
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
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)pyridine-2-carboxamide
CID 109213889

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide (CID 109350716) is N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide is CC(=O)Nc1ccc(NC(=O)c2cc(N3CCc4ccccc4C3)ncn2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The InChIKey is QZUOCTGNTYZXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-15(28)25-18-6-8-19(9-7-18)26-22(29)20-12-21(24-14-23-20)27-11-10-16-4-2-3-5-17(16)13-27/h2-9,12,14H,10-11,13H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109350716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).