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

C21H17N5O — CID 109350736

IUPACN-(4-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
SMILESN#Cc1ccc(NC(=O)c2cc(N3CCc4ccccc4C3)ncn2)cc1
InChIInChI=1S/C21H17N5O/c22-12-15-5-7-18(8-6-15)25-21(27)19-11-20(24-14-23-19)26-10-9-16-3-1-2-4-17(16)13-26/h1-8,11,14H,9-10,13H2,(H,25,27)
InChIKeyIBXMOYRGJPZLRD-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.16
Rot. Bonds3

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

N-(4-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide (PubChem CID 109350736) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is N-(4-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
PubChem CID109350736
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC NameN-(4-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
SMILESN#Cc1ccc(NC(=O)c2cc(N3CCc4ccccc4C3)ncn2)cc1
InChIInChI=1S/C21H17N5O/c22-12-15-5-7-18(8-6-15)25-21(27)19-11-20(24-14-23-19)26-10-9-16-3-1-2-4-17(16)13-26/h1-8,11,14H,9-10,13H2,(H,25,27)
InChIKeyIBXMOYRGJPZLRD-UHFFFAOYSA-N
XLogP3.16
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350735
N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350716
N-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350691
6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
CID 109355588
N-(4-cyanophenyl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 109343519
N-(4-cyanophenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109342313
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109371649
N-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109340038
N-(4-cyanophenyl)-6-(2,3-dihydroindol-1-yl)-2-methylpyrimidine-4-carboxamide
CID 112848698
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109371660
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109371663
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-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide (CID 109350736) is N-(4-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide is N#Cc1ccc(NC(=O)c2cc(N3CCc4ccccc4C3)ncn2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The InChIKey is IBXMOYRGJPZLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O/c22-12-15-5-7-18(8-6-15)25-21(27)19-11-20(24-14-23-19)26-10-9-16-3-1-2-4-17(16)13-26/h1-8,11,14H,9-10,13H2,(H,25,27).
What are the key properties of N-(4-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
N-(4-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109350736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).