6-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)hexanamide;dihydrochloride

C18H28Cl2N6O2 — CID 137175026

IUPAC6-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)hexanamide;dihydrochloride
SMILESCl.Cl.NCCCCCC(=O)Nc1ccc2nc(N3CCNCC3)[nH]c(=O)c2c1
InChIInChI=1S/C18H26N6O2.2ClH/c19-7-3-1-2-4-16(25)21-13-5-6-15-14(12-13)17(26)23-18(22-15)24-10-8-20-9-11-24;;/h5-6,12,20H,1-4,7-11,19H2,(H,21,25)(H,22,23,26);2*1H
InChIKeyIEJSSEFRLXFNCK-UHFFFAOYSA-N
MW431.37 g/mol
LogP1.63
Rot. Bonds7

About 6-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)hexanamide;dihydrochloride

6-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)hexanamide;dihydrochloride (PubChem CID 137175026) has the molecular formula C18H28Cl2N6O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is 6-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)hexanamide;dihydrochloride.

Molecular Properties

Compound Name6-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)hexanamide;dihydrochloride
PubChem CID137175026
Molecular FormulaC18H28Cl2N6O2
Molecular Weight431.37 g/mol
Exact Mass430.17
IUPAC Name6-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)hexanamide;dihydrochloride
SMILESCl.Cl.NCCCCCC(=O)Nc1ccc2nc(N3CCNCC3)[nH]c(=O)c2c1
InChIInChI=1S/C18H26N6O2.2ClH/c19-7-3-1-2-4-16(25)21-13-5-6-15-14(12-13)17(26)23-18(22-15)24-10-8-20-9-11-24;;/h5-6,12,20H,1-4,7-11,19H2,(H,21,25)(H,22,23,26);2*1H
InChIKeyIEJSSEFRLXFNCK-UHFFFAOYSA-N
XLogP1.63
TPSA116.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 51.63
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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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)hexanamide;dihydrochloride?
The IUPAC name of 6-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)hexanamide;dihydrochloride (CID 137175026) is 6-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)hexanamide;dihydrochloride.
What is the SMILES notation for 6-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)hexanamide;dihydrochloride?
The canonical SMILES for 6-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)hexanamide;dihydrochloride is Cl.Cl.NCCCCCC(=O)Nc1ccc2nc(N3CCNCC3)[nH]c(=O)c2c1.
What is the InChIKey of 6-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)hexanamide;dihydrochloride?
The InChIKey is IEJSSEFRLXFNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2.2ClH/c19-7-3-1-2-4-16(25)21-13-5-6-15-14(12-13)17(26)23-18(22-15)24-10-8-20-9-11-24;;/h5-6,12,20H,1-4,7-11,19H2,(H,21,25)(H,22,23,26);2*1H.
What are the key properties of 6-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)hexanamide;dihydrochloride?
6-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)hexanamide;dihydrochloride has a molecular weight of 431.37 g/mol, XLogP of 1.63, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)hexanamide;dihydrochloride is sourced from PubChem (CID 137175026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).