2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrimidin-4-amine

C23H26N4O — CID 117087438

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrimidin-4-amine
SMILESCOc1ccc(CCNc2nc(N3CCc4ccccc4C3)ncc2C)cc1
InChIInChI=1S/C23H26N4O/c1-17-15-25-23(27-14-12-19-5-3-4-6-20(19)16-27)26-22(17)24-13-11-18-7-9-21(28-2)10-8-18/h3-10,15H,11-14,16H2,1-2H3,(H,24,25,26)
InChIKeyKUMJOSRWBGQDLM-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.01
Rot. Bonds6

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrimidin-4-amine

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrimidin-4-amine (PubChem CID 117087438) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrimidin-4-amine
PubChem CID117087438
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrimidin-4-amine
SMILESCOc1ccc(CCNc2nc(N3CCc4ccccc4C3)ncc2C)cc1
InChIInChI=1S/C23H26N4O/c1-17-15-25-23(27-14-12-19-5-3-4-6-20(19)16-27)26-22(17)24-13-11-18-7-9-21(28-2)10-8-18/h3-10,15H,11-14,16H2,1-2H3,(H,24,25,26)
InChIKeyKUMJOSRWBGQDLM-UHFFFAOYSA-N
XLogP4.01
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrimidin-4-amine?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrimidin-4-amine (CID 117087438) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrimidin-4-amine?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrimidin-4-amine is COc1ccc(CCNc2nc(N3CCc4ccccc4C3)ncc2C)cc1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrimidin-4-amine?
The InChIKey is KUMJOSRWBGQDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-17-15-25-23(27-14-12-19-5-3-4-6-20(19)16-27)26-22(17)24-13-11-18-7-9-21(28-2)10-8-18/h3-10,15H,11-14,16H2,1-2H3,(H,24,25,26).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrimidin-4-amine?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrimidin-4-amine has a molecular weight of 374.49 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrimidin-4-amine is sourced from PubChem (CID 117087438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).