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

C26H34N8O — CID 71681818

IUPAC2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCCCCNc1nc(NCCCC)nc(Nc2ccc(C3(C)NC(=O)c4ccccc4N3)cc2)n1
InChIInChI=1S/C26H34N8O/c1-4-6-16-27-23-30-24(28-17-7-5-2)32-25(31-23)29-19-14-12-18(13-15-19)26(3)33-21-11-9-8-10-20(21)22(35)34-26/h8-15,33H,4-7,16-17H2,1-3H3,(H,34,35)(H3,27,28,29,30,31,32)
InChIKeyARMZHEXHABYRSD-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.07
Rot. Bonds11

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

2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (PubChem CID 71681818) has the molecular formula C26H34N8O and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
PubChem CID71681818
Molecular FormulaC26H34N8O
Molecular Weight474.61 g/mol
Exact Mass474.29
IUPAC Name2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCCCCNc1nc(NCCCC)nc(Nc2ccc(C3(C)NC(=O)c4ccccc4N3)cc2)n1
InChIInChI=1S/C26H34N8O/c1-4-6-16-27-23-30-24(28-17-7-5-2)32-25(31-23)29-19-14-12-18(13-15-19)26(3)33-21-11-9-8-10-20(21)22(35)34-26/h8-15,33H,4-7,16-17H2,1-3H3,(H,34,35)(H3,27,28,29,30,31,32)
InChIKeyARMZHEXHABYRSD-UHFFFAOYSA-N
XLogP5.07
TPSA115.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.07
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(butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one with MolForge

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Launch Full Analysis

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(butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The IUPAC name of 2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (CID 71681818) is 2-[4-[[4,6-bis(butylamino)-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(butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The canonical SMILES for 2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is CCCCNc1nc(NCCCC)nc(Nc2ccc(C3(C)NC(=O)c4ccccc4N3)cc2)n1.
What is the InChIKey of 2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The InChIKey is ARMZHEXHABYRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O/c1-4-6-16-27-23-30-24(28-17-7-5-2)32-25(31-23)29-19-14-12-18(13-15-19)26(3)33-21-11-9-8-10-20(21)22(35)34-26/h8-15,33H,4-7,16-17H2,1-3H3,(H,34,35)(H3,27,28,29,30,31,32).
What are the key properties of 2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one has a molecular weight of 474.61 g/mol, XLogP of 5.07, 11 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(butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is sourced from PubChem (CID 71681818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).