6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-ethyl-4-N-phenylpyrimidine-4,5-diamine

C21H23N5 — CID 22539819

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-ethyl-4-N-phenylpyrimidine-4,5-diamine
SMILESCCN(c1ccccc1)c1ncnc(N2CCc3ccccc3C2)c1N
InChIInChI=1S/C21H23N5/c1-2-26(18-10-4-3-5-11-18)21-19(22)20(23-15-24-21)25-13-12-16-8-6-7-9-17(16)14-25/h3-11,15H,2,12-14,22H2,1H3
InChIKeyXAEDCGKTWXKTBP-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.78
Rot. Bonds4

About 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-ethyl-4-N-phenylpyrimidine-4,5-diamine

6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-ethyl-4-N-phenylpyrimidine-4,5-diamine (PubChem CID 22539819) has the molecular formula C21H23N5 and a molecular weight of 345.45 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-ethyl-4-N-phenylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-ethyl-4-N-phenylpyrimidine-4,5-diamine
PubChem CID22539819
Molecular FormulaC21H23N5
Molecular Weight345.45 g/mol
Exact Mass345.20
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-ethyl-4-N-phenylpyrimidine-4,5-diamine
SMILESCCN(c1ccccc1)c1ncnc(N2CCc3ccccc3C2)c1N
InChIInChI=1S/C21H23N5/c1-2-26(18-10-4-3-5-11-18)21-19(22)20(23-15-24-21)25-13-12-16-8-6-7-9-17(16)14-25/h3-11,15H,2,12-14,22H2,1H3
InChIKeyXAEDCGKTWXKTBP-UHFFFAOYSA-N
XLogP3.78
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N,6-N-diethyl-4-N,6-N-diphenylpyrimidine-4,5,6-triamine
CID 22539701
4-N-ethyl-4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 22539284
4-N-ethyl-4-N-phenylpyrimidine-4,5,6-triamine
CID 22539751
4-N-ethyl-4-N-(3-methylphenyl)-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 22539280
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-methylpyrimidine-4,5-diamine
CID 19135043
6-(4-benzhydrylpiperazin-1-yl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 22539292
4-N-ethyl-4-N-(3-methylphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22539296
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-phenylpyrimidine-4,5-diamine
CID 19147429
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19147525
4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-5-amine
CID 19147484
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 22539422
4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 22547247

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-ethyl-4-N-phenylpyrimidine-4,5-diamine?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-ethyl-4-N-phenylpyrimidine-4,5-diamine (CID 22539819) is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-ethyl-4-N-phenylpyrimidine-4,5-diamine.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-ethyl-4-N-phenylpyrimidine-4,5-diamine?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-ethyl-4-N-phenylpyrimidine-4,5-diamine is CCN(c1ccccc1)c1ncnc(N2CCc3ccccc3C2)c1N.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-ethyl-4-N-phenylpyrimidine-4,5-diamine?
The InChIKey is XAEDCGKTWXKTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5/c1-2-26(18-10-4-3-5-11-18)21-19(22)20(23-15-24-21)25-13-12-16-8-6-7-9-17(16)14-25/h3-11,15H,2,12-14,22H2,1H3.
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-ethyl-4-N-phenylpyrimidine-4,5-diamine?
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-ethyl-4-N-phenylpyrimidine-4,5-diamine has a molecular weight of 345.45 g/mol, XLogP of 3.78, 4 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)-4-N-ethyl-4-N-phenylpyrimidine-4,5-diamine is sourced from PubChem (CID 22539819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).