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

C16H24Cl2N6O2 — CID 137028367

IUPAC4-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)butanamide;dihydrochloride
SMILESCl.Cl.NCCCC(=O)Nc1ccc2nc(N3CCNCC3)[nH]c(=O)c2c1
InChIInChI=1S/C16H22N6O2.2ClH/c17-5-1-2-14(23)19-11-3-4-13-12(10-11)15(24)21-16(20-13)22-8-6-18-7-9-22;;/h3-4,10,18H,1-2,5-9,17H2,(H,19,23)(H,20,21,24);2*1H
InChIKeyCYLBAXLUYPIGCS-UHFFFAOYSA-N
MW403.31 g/mol
LogP0.85
Rot. Bonds5

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

4-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)butanamide;dihydrochloride (PubChem CID 137028367) has the molecular formula C16H24Cl2N6O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is 4-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)butanamide;dihydrochloride.

Molecular Properties

Compound Name4-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)butanamide;dihydrochloride
PubChem CID137028367
Molecular FormulaC16H24Cl2N6O2
Molecular Weight403.31 g/mol
Exact Mass402.13
IUPAC Name4-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)butanamide;dihydrochloride
SMILESCl.Cl.NCCCC(=O)Nc1ccc2nc(N3CCNCC3)[nH]c(=O)c2c1
InChIInChI=1S/C16H22N6O2.2ClH/c17-5-1-2-14(23)19-11-3-4-13-12(10-11)15(24)21-16(20-13)22-8-6-18-7-9-22;;/h3-4,10,18H,1-2,5-9,17H2,(H,19,23)(H,20,21,24);2*1H
InChIKeyCYLBAXLUYPIGCS-UHFFFAOYSA-N
XLogP0.85
TPSA116.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)butanamide;dihydrochloride?
The IUPAC name of 4-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)butanamide;dihydrochloride (CID 137028367) is 4-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)butanamide;dihydrochloride.
What is the SMILES notation for 4-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)butanamide;dihydrochloride?
The canonical SMILES for 4-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)butanamide;dihydrochloride is Cl.Cl.NCCCC(=O)Nc1ccc2nc(N3CCNCC3)[nH]c(=O)c2c1.
What is the InChIKey of 4-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)butanamide;dihydrochloride?
The InChIKey is CYLBAXLUYPIGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2.2ClH/c17-5-1-2-14(23)19-11-3-4-13-12(10-11)15(24)21-16(20-13)22-8-6-18-7-9-22;;/h3-4,10,18H,1-2,5-9,17H2,(H,19,23)(H,20,21,24);2*1H.
What are the key properties of 4-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)butanamide;dihydrochloride?
4-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)butanamide;dihydrochloride has a molecular weight of 403.31 g/mol, XLogP of 0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)butanamide;dihydrochloride is sourced from PubChem (CID 137028367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).