6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-N-methylpyrimidin-4-amine

C21H20Cl2N4 — CID 129158110

About 6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-N-methylpyrimidin-4-amine

6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-N-methylpyrimidin-4-amine (PubChem CID 129158110) has the molecular formula C21H20Cl2N4 and a molecular weight of 399.33 g/mol. Its IUPAC name is 6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-N-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-N-methylpyrimidin-4-amine
• PubChem CID: 129158110
• Molecular Formula: C21H20Cl2N4
• Molecular Weight: 399.33 g/mol
• Exact Mass: 398.11
• IUPAC Name: 6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-N-methylpyrimidin-4-amine
• SMILES: CNc1cc(-c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)ncn1
• InChI: InChI=1S/C21H20Cl2N4/c1-24-21-9-20(25-12-26-21)14-5-3-4-13(6-14)17-10-27(2)11-18-16(17)7-15(22)8-19(18)23/h3-9,12,17H,10-11H2,1-2H3,(H,24,25,26)/t17-/m0/s1
• InChIKey: NVAHKGAIDWWGSR-KRWDZBQOSA-N
• XLogP: 5.07
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.33
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-N-methylpyrimidin-4-amine?

The IUPAC name of 6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-N-methylpyrimidin-4-amine (CID 129158110) is 6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-N-methylpyrimidin-4-amine.

What is the SMILES notation for 6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-N-methylpyrimidin-4-amine?

The canonical SMILES for 6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-N-methylpyrimidin-4-amine is CNc1cc(-c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)ncn1.

What is the InChIKey of 6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-N-methylpyrimidin-4-amine?

The InChIKey is NVAHKGAIDWWGSR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20Cl2N4/c1-24-21-9-20(25-12-26-21)14-5-3-4-13(6-14)17-10-27(2)11-18-16(17)7-15(22)8-19(18)23/h3-9,12,17H,10-11H2,1-2H3,(H,24,25,26)/t17-/m0/s1.

What are the key properties of 6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-N-methylpyrimidin-4-amine?

6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-N-methylpyrimidin-4-amine has a molecular weight of 399.33 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 129158110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).