2-[4-[[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one

C36H34N8O — CID 71681658

IUPAC2-[4-[[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCC1(c2ccc(Nc3nc(N4CCc5ccccc5C4)nc(N4CCc5ccccc5C4)n3)cc2)NC(=O)c2ccccc2N1
InChIInChI=1S/C36H34N8O/c1-36(41-31-13-7-6-12-30(31)32(45)42-36)28-14-16-29(17-15-28)37-33-38-34(43-20-18-24-8-2-4-10-26(24)22-43)40-35(39-33)44-21-19-25-9-3-5-11-27(25)23-44/h2-17,41H,18-23H2,1H3,(H,42,45)(H,37,38,39,40)
InChIKeyZZQZVQSLKZRECT-UHFFFAOYSA-N
MW594.72 g/mol
LogP5.77
Rot. Bonds5

About 2-[4-[[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one

2-[4-[[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (PubChem CID 71681658) has the molecular formula C36H34N8O and a molecular weight of 594.72 g/mol. Its IUPAC name is 2-[4-[[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[4-[[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
PubChem CID71681658
Molecular FormulaC36H34N8O
Molecular Weight594.72 g/mol
Exact Mass594.29
IUPAC Name2-[4-[[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCC1(c2ccc(Nc3nc(N4CCc5ccccc5C4)nc(N4CCc5ccccc5C4)n3)cc2)NC(=O)c2ccccc2N1
InChIInChI=1S/C36H34N8O/c1-36(41-31-13-7-6-12-30(31)32(45)42-36)28-14-16-29(17-15-28)37-33-38-34(43-20-18-24-8-2-4-10-26(24)22-43)40-35(39-33)44-21-19-25-9-3-5-11-27(25)23-44/h2-17,41H,18-23H2,1H3,(H,42,45)(H,37,38,39,40)
InChIKeyZZQZVQSLKZRECT-UHFFFAOYSA-N
XLogP5.77
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The IUPAC name of 2-[4-[[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (CID 71681658) is 2-[4-[[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one.
What is the SMILES notation for 2-[4-[[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The canonical SMILES for 2-[4-[[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is CC1(c2ccc(Nc3nc(N4CCc5ccccc5C4)nc(N4CCc5ccccc5C4)n3)cc2)NC(=O)c2ccccc2N1.
What is the InChIKey of 2-[4-[[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The InChIKey is ZZQZVQSLKZRECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8O/c1-36(41-31-13-7-6-12-30(31)32(45)42-36)28-14-16-29(17-15-28)37-33-38-34(43-20-18-24-8-2-4-10-26(24)22-43)40-35(39-33)44-21-19-25-9-3-5-11-27(25)23-44/h2-17,41H,18-23H2,1H3,(H,42,45)(H,37,38,39,40).
What are the key properties of 2-[4-[[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
2-[4-[[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one has a molecular weight of 594.72 g/mol, XLogP of 5.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is sourced from PubChem (CID 71681658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).