6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine

C25H23N5 — CID 112881416

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
SMILESc1ccc(-c2nc(NCc3ccncc3)cc(N3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C25H23N5/c1-2-7-21(8-3-1)25-28-23(27-17-19-10-13-26-14-11-19)16-24(29-25)30-15-12-20-6-4-5-9-22(20)18-30/h1-11,13-14,16H,12,15,17-18H2,(H,27,28,29)
InChIKeyTXKYEFFEDIJFJM-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.71
Rot. Bonds5

About 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine

6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine (PubChem CID 112881416) has the molecular formula C25H23N5 and a molecular weight of 393.49 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
PubChem CID112881416
Molecular FormulaC25H23N5
Molecular Weight393.49 g/mol
Exact Mass393.20
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
SMILESc1ccc(-c2nc(NCc3ccncc3)cc(N3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C25H23N5/c1-2-7-21(8-3-1)25-28-23(27-17-19-10-13-26-14-11-19)16-24(29-25)30-15-12-20-6-4-5-9-22(20)18-30/h1-11,13-14,16H,12,15,17-18H2,(H,27,28,29)
InChIKeyTXKYEFFEDIJFJM-UHFFFAOYSA-N
XLogP4.71
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-methylpiperazin-1-yl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 112880940
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-propylpyrimidin-4-amine
CID 112879207
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
CID 112872901
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine
CID 112952473
2-[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112880942
N-[(4-methoxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-amine
CID 112880936
2-(2-pyridin-2-yl-6-pyridin-4-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 4682397
N-benzyl-2-phenyl-6-pyrazol-1-ylpyrimidin-4-amine
CID 796111
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylpyrimidin-4-amine
CID 80767695
6-N-[(4-methoxyphenyl)methyl]-2-phenyl-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112881287
6-N-[2-(dimethylamino)ethyl]-2-phenyl-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112880717
4-N-(3,4-dimethylphenyl)-2-phenyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112881441

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine (CID 112881416) is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine is c1ccc(-c2nc(NCc3ccncc3)cc(N3CCc4ccccc4C3)n2)cc1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine?
The InChIKey is TXKYEFFEDIJFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5/c1-2-7-21(8-3-1)25-28-23(27-17-19-10-13-26-14-11-19)16-24(29-25)30-15-12-20-6-4-5-9-22(20)18-30/h1-11,13-14,16H,12,15,17-18H2,(H,27,28,29).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine?
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine has a molecular weight of 393.49 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 112881416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).