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

C28H38N8O — CID 71681659

IUPAC2-[4-[[4,6-bis(pentylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCCCCCNc1nc(NCCCCC)nc(Nc2ccc(C3(C)NC(=O)c4ccccc4N3)cc2)n1
InChIInChI=1S/C28H38N8O/c1-4-6-10-18-29-25-32-26(30-19-11-7-5-2)34-27(33-25)31-21-16-14-20(15-17-21)28(3)35-23-13-9-8-12-22(23)24(37)36-28/h8-9,12-17,35H,4-7,10-11,18-19H2,1-3H3,(H,36,37)(H3,29,30,31,32,33,34)
InChIKeyGJTONGNJEZANNM-UHFFFAOYSA-N
MW502.67 g/mol
LogP5.85
Rot. Bonds13

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

2-[4-[[4,6-bis(pentylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (PubChem CID 71681659) has the molecular formula C28H38N8O and a molecular weight of 502.67 g/mol. Its IUPAC name is 2-[4-[[4,6-bis(pentylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[4-[[4,6-bis(pentylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
PubChem CID71681659
Molecular FormulaC28H38N8O
Molecular Weight502.67 g/mol
Exact Mass502.32
IUPAC Name2-[4-[[4,6-bis(pentylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCCCCCNc1nc(NCCCCC)nc(Nc2ccc(C3(C)NC(=O)c4ccccc4N3)cc2)n1
InChIInChI=1S/C28H38N8O/c1-4-6-10-18-29-25-32-26(30-19-11-7-5-2)34-27(33-25)31-21-16-14-20(15-17-21)28(3)35-23-13-9-8-12-22(23)24(37)36-28/h8-9,12-17,35H,4-7,10-11,18-19H2,1-3H3,(H,36,37)(H3,29,30,31,32,33,34)
InChIKeyGJTONGNJEZANNM-UHFFFAOYSA-N
XLogP5.85
TPSA115.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 55.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[[4,6-bis(pentylamino)-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-(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
2-[3-(6-Ethyl-8-iodo-1,2,3,4-tetrahydro-quinolin-4-ylamino)-propylamino]-1H-quinazolin-4-one
CID 135906470
N-[2-methyl-5-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
CID 152011470
2-(4-piperidin-1-ylphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 16379904
[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
4-[[4-[[4-Methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 70694368
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-methylbenzamide
CID 71813143
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4,6-bis(pentylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The IUPAC name of 2-[4-[[4,6-bis(pentylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (CID 71681659) is 2-[4-[[4,6-bis(pentylamino)-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(pentylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The canonical SMILES for 2-[4-[[4,6-bis(pentylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is CCCCCNc1nc(NCCCCC)nc(Nc2ccc(C3(C)NC(=O)c4ccccc4N3)cc2)n1.
What is the InChIKey of 2-[4-[[4,6-bis(pentylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The InChIKey is GJTONGNJEZANNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O/c1-4-6-10-18-29-25-32-26(30-19-11-7-5-2)34-27(33-25)31-21-16-14-20(15-17-21)28(3)35-23-13-9-8-12-22(23)24(37)36-28/h8-9,12-17,35H,4-7,10-11,18-19H2,1-3H3,(H,36,37)(H3,29,30,31,32,33,34).
What are the key properties of 2-[4-[[4,6-bis(pentylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
2-[4-[[4,6-bis(pentylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one has a molecular weight of 502.67 g/mol, XLogP of 5.85, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4,6-bis(pentylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is sourced from PubChem (CID 71681659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).