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

C20H17ClN4O — CID 109350691

IUPACN-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(N2CCc3ccccc3C2)ncn1
InChIInChI=1S/C20H17ClN4O/c21-16-5-7-17(8-6-16)24-20(26)18-11-19(23-13-22-18)25-10-9-14-3-1-2-4-15(14)12-25/h1-8,11,13H,9-10,12H2,(H,24,26)
InChIKeyJVOUIVFWYLEBJL-UHFFFAOYSA-N
MW364.84 g/mol
LogP3.94
Rot. Bonds3

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

N-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide (PubChem CID 109350691) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
PubChem CID109350691
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC NameN-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(N2CCc3ccccc3C2)ncn1
InChIInChI=1S/C20H17ClN4O/c21-16-5-7-17(8-6-16)24-20(26)18-11-19(23-13-22-18)25-10-9-14-3-1-2-4-15(14)12-25/h1-8,11,13H,9-10,12H2,(H,24,26)
InChIKeyJVOUIVFWYLEBJL-UHFFFAOYSA-N
XLogP3.94
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350716
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-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide
CID 109172428
N-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109340038
N-(3-chloro-4-fluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide
CID 109213897
N-(3,4-difluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridazine-3-carboxamide
CID 109121816
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
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112861158
6-(2,3-dihydroindol-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 46179343

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide (CID 109350691) is N-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cc(N2CCc3ccccc3C2)ncn1.
What is the InChIKey of N-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The InChIKey is JVOUIVFWYLEBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O/c21-16-5-7-17(8-6-16)24-20(26)18-11-19(23-13-22-18)25-10-9-14-3-1-2-4-15(14)12-25/h1-8,11,13H,9-10,12H2,(H,24,26).
What are the key properties of N-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
N-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide has a molecular weight of 364.84 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109350691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).