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

C22H22N4O — CID 109308015

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethylphenyl)pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(N3CCc4ccccc4C3)n2)c(C)c1
InChIInChI=1S/C22H22N4O/c1-15-7-8-19(16(2)13-15)24-21(27)20-9-11-23-22(25-20)26-12-10-17-5-3-4-6-18(17)14-26/h3-9,11,13H,10,12,14H2,1-2H3,(H,24,27)
InChIKeyBRSJZMAUNUSJDT-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.91
Rot. Bonds3

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethylphenyl)pyrimidine-4-carboxamide (PubChem CID 109308015) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethylphenyl)pyrimidine-4-carboxamide
PubChem CID109308015
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethylphenyl)pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(N3CCc4ccccc4C3)n2)c(C)c1
InChIInChI=1S/C22H22N4O/c1-15-7-8-19(16(2)13-15)24-21(27)20-9-11-23-22(25-20)26-12-10-17-5-3-4-6-18(17)14-26/h3-9,11,13H,10,12,14H2,1-2H3,(H,24,27)
InChIKeyBRSJZMAUNUSJDT-UHFFFAOYSA-N
XLogP3.91
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109308071
N-(2,6-dichlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109308078
N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109308059
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-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109330570
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109330561
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 109313707
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109307986
3,4-dihydro-1H-isoquinolin-2-yl-[4-(2,4-dimethylanilino)-2-pyridinyl]methanone
CID 109213782
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-(2,4-dimethylphenyl)pyridine-2-carboxamide
CID 109091636
N-(2,4-dimethylphenyl)-2-[(2-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109303959
N-(2,4-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide
CID 109213927

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethylphenyl)pyrimidine-4-carboxamide (CID 109308015) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethylphenyl)pyrimidine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(N3CCc4ccccc4C3)n2)c(C)c1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethylphenyl)pyrimidine-4-carboxamide?
The InChIKey is BRSJZMAUNUSJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-15-7-8-19(16(2)13-15)24-21(27)20-9-11-23-22(25-20)26-12-10-17-5-3-4-6-18(17)14-26/h3-9,11,13H,10,12,14H2,1-2H3,(H,24,27).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethylphenyl)pyrimidine-4-carboxamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethylphenyl)pyrimidine-4-carboxamide has a molecular weight of 358.45 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109308015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).