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

C36H34N8O — CID 71681657

IUPAC2-[4-[[4,6-bis(3,4-dihydro-2H-quinolin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCC1(c2ccc(Nc3nc(N4CCCc5ccccc54)nc(N4CCCc5ccccc54)n3)cc2)NC(=O)c2ccccc2N1
InChIInChI=1S/C36H34N8O/c1-36(41-29-15-5-4-14-28(29)32(45)42-36)26-18-20-27(21-19-26)37-33-38-34(43-22-8-12-24-10-2-6-16-30(24)43)40-35(39-33)44-23-9-13-25-11-3-7-17-31(25)44/h2-7,10-11,14-21,41H,8-9,12-13,22-23H2,1H3,(H,42,45)(H,37,38,39,40)
InChIKeyHTAOIWLKZKXVJR-UHFFFAOYSA-N
MW594.72 g/mol
LogP6.81
Rot. Bonds5

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

2-[4-[[4,6-bis(3,4-dihydro-2H-quinolin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (PubChem CID 71681657) 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-2H-quinolin-1-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-2H-quinolin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
PubChem CID71681657
Molecular FormulaC36H34N8O
Molecular Weight594.72 g/mol
Exact Mass594.29
IUPAC Name2-[4-[[4,6-bis(3,4-dihydro-2H-quinolin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCC1(c2ccc(Nc3nc(N4CCCc5ccccc54)nc(N4CCCc5ccccc54)n3)cc2)NC(=O)c2ccccc2N1
InChIInChI=1S/C36H34N8O/c1-36(41-29-15-5-4-14-28(29)32(45)42-36)26-18-20-27(21-19-26)37-33-38-34(43-22-8-12-24-10-2-6-16-30(24)43)40-35(39-33)44-23-9-13-25-11-3-7-17-31(25)44/h2-7,10-11,14-21,41H,8-9,12-13,22-23H2,1H3,(H,42,45)(H,37,38,39,40)
InChIKeyHTAOIWLKZKXVJR-UHFFFAOYSA-N
XLogP6.81
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 ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[[[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide
CID 46849926
4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide
CID 46850270
4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide
CID 46850431
2-[4-[[4,6-Di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
CID 71681492
3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-(4-phenylphenyl)propanamide
CID 44418664
N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide;hydrochloride
CID 45263759
N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride
CID 45266045
2-[4-[[4,6-Bis(azepan-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
CID 71681493
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
2-[4-[[4,6-Bis(pentylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
CID 71681659
2-[4-[[4,6-Bis(butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
CID 71681818
2-[4-[[4,6-Bis(propylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
CID 71681819

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4,6-bis(3,4-dihydro-2H-quinolin-1-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-2H-quinolin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (CID 71681657) is 2-[4-[[4,6-bis(3,4-dihydro-2H-quinolin-1-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-2H-quinolin-1-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-2H-quinolin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is CC1(c2ccc(Nc3nc(N4CCCc5ccccc54)nc(N4CCCc5ccccc54)n3)cc2)NC(=O)c2ccccc2N1.
What is the InChIKey of 2-[4-[[4,6-bis(3,4-dihydro-2H-quinolin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The InChIKey is HTAOIWLKZKXVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8O/c1-36(41-29-15-5-4-14-28(29)32(45)42-36)26-18-20-27(21-19-26)37-33-38-34(43-22-8-12-24-10-2-6-16-30(24)43)40-35(39-33)44-23-9-13-25-11-3-7-17-31(25)44/h2-7,10-11,14-21,41H,8-9,12-13,22-23H2,1H3,(H,42,45)(H,37,38,39,40).
What are the key properties of 2-[4-[[4,6-bis(3,4-dihydro-2H-quinolin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
2-[4-[[4,6-bis(3,4-dihydro-2H-quinolin-1-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 6.81, 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-2H-quinolin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is sourced from PubChem (CID 71681657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).