N-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]acetamide

C17H23ClN6O — CID 45379808

IUPACN-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12
InChIInChI=1S/C17H23ClN6O/c1-12(25)19-5-6-20-16-14-11-13(18)3-4-15(14)21-17(22-16)24-9-7-23(2)8-10-24/h3-4,11H,5-10H2,1-2H3,(H,19,25)(H,20,21,22)
InChIKeyHXGVSXFZDANOND-UHFFFAOYSA-N
MW362.87 g/mol
LogP1.58
Rot. Bonds5

About N-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]acetamide

N-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]acetamide (PubChem CID 45379808) has the molecular formula C17H23ClN6O and a molecular weight of 362.87 g/mol. Its IUPAC name is N-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]acetamide
PubChem CID45379808
Molecular FormulaC17H23ClN6O
Molecular Weight362.87 g/mol
Exact Mass362.16
IUPAC NameN-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12
InChIInChI=1S/C17H23ClN6O/c1-12(25)19-5-6-20-16-14-11-13(18)3-4-15(14)21-17(22-16)24-9-7-23(2)8-10-24/h3-4,11H,5-10H2,1-2H3,(H,19,25)(H,20,21,22)
InChIKeyHXGVSXFZDANOND-UHFFFAOYSA-N
XLogP1.58
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.87
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]acetamide (CID 45379808) is N-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12.
What is the InChIKey of N-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]acetamide?
The InChIKey is HXGVSXFZDANOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN6O/c1-12(25)19-5-6-20-16-14-11-13(18)3-4-15(14)21-17(22-16)24-9-7-23(2)8-10-24/h3-4,11H,5-10H2,1-2H3,(H,19,25)(H,20,21,22).
What are the key properties of N-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]acetamide?
N-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]acetamide has a molecular weight of 362.87 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 45379808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).