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

C30H38N8O — CID 71681493

IUPAC2-[4-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCC1(c2ccc(Nc3nc(N4CCCCCC4)nc(N4CCCCCC4)n3)cc2)NC(=O)c2ccccc2N1
InChIInChI=1S/C30H38N8O/c1-30(35-25-13-7-6-12-24(25)26(39)36-30)22-14-16-23(17-15-22)31-27-32-28(37-18-8-2-3-9-19-37)34-29(33-27)38-20-10-4-5-11-21-38/h6-7,12-17,35H,2-5,8-11,18-21H2,1H3,(H,36,39)(H,31,32,33,34)
InChIKeyPJXPCJMXFVHRPM-UHFFFAOYSA-N
MW526.69 g/mol
LogP5.40
Rot. Bonds5

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

2-[4-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (PubChem CID 71681493) has the molecular formula C30H38N8O and a molecular weight of 526.69 g/mol. Its IUPAC name is 2-[4-[[4,6-bis(azepan-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(azepan-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
PubChem CID71681493
Molecular FormulaC30H38N8O
Molecular Weight526.69 g/mol
Exact Mass526.32
IUPAC Name2-[4-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCC1(c2ccc(Nc3nc(N4CCCCCC4)nc(N4CCCCCC4)n3)cc2)NC(=O)c2ccccc2N1
InChIInChI=1S/C30H38N8O/c1-30(35-25-13-7-6-12-24(25)26(39)36-30)22-14-16-23(17-15-22)31-27-32-28(37-18-8-2-3-9-19-37)34-29(33-27)38-20-10-4-5-11-21-38/h6-7,12-17,35H,2-5,8-11,18-21H2,1H3,(H,36,39)(H,31,32,33,34)
InChIKeyPJXPCJMXFVHRPM-UHFFFAOYSA-N
XLogP5.40
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[4,6-bis(azepan-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-(Methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-1-piperidyl]-phenyl-methanone
CID 57394870
4-[[4-[[4-(Methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 66561647
4-[[4-[[4-Amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 70685983
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
2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-ethylbenzamide
CID 71813144
2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide
CID 71813145
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
2-[4-[[4,6-Bis(tert-butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
CID 71681820
2-[4-[(4,6-Dianilino-1,3,5-triazin-2-yl)amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
CID 71681822

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4,6-bis(azepan-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(azepan-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (CID 71681493) is 2-[4-[[4,6-bis(azepan-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(azepan-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(azepan-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is CC1(c2ccc(Nc3nc(N4CCCCCC4)nc(N4CCCCCC4)n3)cc2)NC(=O)c2ccccc2N1.
What is the InChIKey of 2-[4-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The InChIKey is PJXPCJMXFVHRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O/c1-30(35-25-13-7-6-12-24(25)26(39)36-30)22-14-16-23(17-15-22)31-27-32-28(37-18-8-2-3-9-19-37)34-29(33-27)38-20-10-4-5-11-21-38/h6-7,12-17,35H,2-5,8-11,18-21H2,1H3,(H,36,39)(H,31,32,33,34).
What are the key properties of 2-[4-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
2-[4-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one has a molecular weight of 526.69 g/mol, XLogP of 5.40, 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(azepan-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is sourced from PubChem (CID 71681493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).