4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]-N-[4-(methylamino)butyl]benzamide

C22H27ClN6O — CID 168967172

IUPAC4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]-N-[4-(methylamino)butyl]benzamide
SMILESCNCCCCNC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2Cl)cc1
InChIInChI=1S/C22H27ClN6O/c1-26-12-2-3-13-27-21(30)16-8-5-14(6-9-16)4-7-15-10-11-17-18(19(15)23)20(24)29-22(25)28-17/h5-6,8-11,26H,2-4,7,12-13H2,1H3,(H,27,30)(H4,24,25,28,29)
InChIKeyWTAOKPVMWGJDOU-UHFFFAOYSA-N
MW426.95 g/mol
LogP2.96
Rot. Bonds9

About 4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]-N-[4-(methylamino)butyl]benzamide

4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]-N-[4-(methylamino)butyl]benzamide (PubChem CID 168967172) has the molecular formula C22H27ClN6O and a molecular weight of 426.95 g/mol. Its IUPAC name is 4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]-N-[4-(methylamino)butyl]benzamide.

Molecular Properties

Compound Name4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]-N-[4-(methylamino)butyl]benzamide
PubChem CID168967172
Molecular FormulaC22H27ClN6O
Molecular Weight426.95 g/mol
Exact Mass426.19
IUPAC Name4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]-N-[4-(methylamino)butyl]benzamide
SMILESCNCCCCNC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2Cl)cc1
InChIInChI=1S/C22H27ClN6O/c1-26-12-2-3-13-27-21(30)16-8-5-14(6-9-16)4-7-15-10-11-17-18(19(15)23)20(24)29-22(25)28-17/h5-6,8-11,26H,2-4,7,12-13H2,1H3,(H,27,30)(H4,24,25,28,29)
InChIKeyWTAOKPVMWGJDOU-UHFFFAOYSA-N
XLogP2.96
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(methylamino)propyl]-4-propylbenzamide;hydrochloride
CID 119433201
1-N-butyl-4-N-[2-(4-chlorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043698
4-acetyl-N-[6-(methylamino)hexyl]benzamide
CID 54472432
4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]-N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]benzamide
CID 58258881
4-chloro-N-[8-[(4-chlorobenzoyl)amino]octyl]benzamide
CID 3606775
N-pentyl-4-propylbenzamide
CID 70894308
3,4-dichloro-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119429508
4-chloro-N-(4-phenylbutyl)benzamide
CID 2057490
4-methyl-N-[3-(methylamino)propyl]benzamide
CID 18336628
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 108542124
N-hexyl-4-propylbenzamide
CID 70894310
N-(4-chlorobutyl)-4-ethylbenzamide
CID 106845476

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]-N-[4-(methylamino)butyl]benzamide?
The IUPAC name of 4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]-N-[4-(methylamino)butyl]benzamide (CID 168967172) is 4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]-N-[4-(methylamino)butyl]benzamide.
What is the SMILES notation for 4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]-N-[4-(methylamino)butyl]benzamide?
The canonical SMILES for 4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]-N-[4-(methylamino)butyl]benzamide is CNCCCCNC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2Cl)cc1.
What is the InChIKey of 4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]-N-[4-(methylamino)butyl]benzamide?
The InChIKey is WTAOKPVMWGJDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O/c1-26-12-2-3-13-27-21(30)16-8-5-14(6-9-16)4-7-15-10-11-17-18(19(15)23)20(24)29-22(25)28-17/h5-6,8-11,26H,2-4,7,12-13H2,1H3,(H,27,30)(H4,24,25,28,29).
What are the key properties of 4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]-N-[4-(methylamino)butyl]benzamide?
4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]-N-[4-(methylamino)butyl]benzamide has a molecular weight of 426.95 g/mol, XLogP of 2.96, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]-N-[4-(methylamino)butyl]benzamide is sourced from PubChem (CID 168967172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).