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

C21H17N5O — CID 109350735

IUPACN-(3-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
SMILESN#Cc1cccc(NC(=O)c2cc(N3CCc4ccccc4C3)ncn2)c1
InChIInChI=1S/C21H17N5O/c22-12-15-4-3-7-18(10-15)25-21(27)19-11-20(24-14-23-19)26-9-8-16-5-1-2-6-17(16)13-26/h1-7,10-11,14H,8-9,13H2,(H,25,27)
InChIKeyMAQXPWVLZFTSDX-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.16
Rot. Bonds3

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

N-(3-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide (PubChem CID 109350735) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is N-(3-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
PubChem CID109350735
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC NameN-(3-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
SMILESN#Cc1cccc(NC(=O)c2cc(N3CCc4ccccc4C3)ncn2)c1
InChIInChI=1S/C21H17N5O/c22-12-15-4-3-7-18(10-15)25-21(27)19-11-20(24-14-23-19)26-9-8-16-5-1-2-6-17(16)13-26/h1-7,10-11,14H,8-9,13H2,(H,25,27)
InChIKeyMAQXPWVLZFTSDX-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-(4-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350736
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
3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112953224
N-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 53362968
6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
CID 109355588
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 109371683
N-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109340038
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109371649
N-(4-cyanophenyl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 109343519
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)pyridazine-3-carboxamide
CID 109121754
5-(azepan-1-yl)-N-(3-cyanophenyl)pyrazine-2-carboxamide
CID 109289409

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide (CID 109350735) is N-(3-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide is N#Cc1cccc(NC(=O)c2cc(N3CCc4ccccc4C3)ncn2)c1.
What is the InChIKey of N-(3-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The InChIKey is MAQXPWVLZFTSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O/c22-12-15-4-3-7-18(10-15)25-21(27)19-11-20(24-14-23-19)26-9-8-16-5-1-2-6-17(16)13-26/h1-7,10-11,14H,8-9,13H2,(H,25,27).
What are the key properties of N-(3-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
N-(3-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-(3-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109350735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).