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

C20H24Cl2N6O2 — CID 137175028

IUPAC4-(aminomethyl)-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)benzamide;dihydrochloride
SMILESCl.Cl.NCc1ccc(C(=O)Nc2ccc3nc(N4CCNCC4)[nH]c(=O)c3c2)cc1
InChIInChI=1S/C20H22N6O2.2ClH/c21-12-13-1-3-14(4-2-13)18(27)23-15-5-6-17-16(11-15)19(28)25-20(24-17)26-9-7-22-8-10-26;;/h1-6,11,22H,7-10,12,21H2,(H,23,27)(H,24,25,28);2*1H
InChIKeyYHWRCXCUKVHDJN-UHFFFAOYSA-N
MW451.36 g/mol
LogP1.89
Rot. Bonds4

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

4-(aminomethyl)-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)benzamide;dihydrochloride (PubChem CID 137175028) has the molecular formula C20H24Cl2N6O2 and a molecular weight of 451.36 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)benzamide;dihydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)benzamide;dihydrochloride
PubChem CID137175028
Molecular FormulaC20H24Cl2N6O2
Molecular Weight451.36 g/mol
Exact Mass450.13
IUPAC Name4-(aminomethyl)-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)benzamide;dihydrochloride
SMILESCl.Cl.NCc1ccc(C(=O)Nc2ccc3nc(N4CCNCC4)[nH]c(=O)c3c2)cc1
InChIInChI=1S/C20H22N6O2.2ClH/c21-12-13-1-3-14(4-2-13)18(27)23-15-5-6-17-16(11-15)19(28)25-20(24-17)26-9-7-22-8-10-26;;/h1-6,11,22H,7-10,12,21H2,(H,23,27)(H,24,25,28);2*1H
InChIKeyYHWRCXCUKVHDJN-UHFFFAOYSA-N
XLogP1.89
TPSA116.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)benzamide;dihydrochloride?
The IUPAC name of 4-(aminomethyl)-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)benzamide;dihydrochloride (CID 137175028) is 4-(aminomethyl)-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)benzamide;dihydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)benzamide;dihydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)benzamide;dihydrochloride is Cl.Cl.NCc1ccc(C(=O)Nc2ccc3nc(N4CCNCC4)[nH]c(=O)c3c2)cc1.
What is the InChIKey of 4-(aminomethyl)-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)benzamide;dihydrochloride?
The InChIKey is YHWRCXCUKVHDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2.2ClH/c21-12-13-1-3-14(4-2-13)18(27)23-15-5-6-17-16(11-15)19(28)25-20(24-17)26-9-7-22-8-10-26;;/h1-6,11,22H,7-10,12,21H2,(H,23,27)(H,24,25,28);2*1H.
What are the key properties of 4-(aminomethyl)-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)benzamide;dihydrochloride?
4-(aminomethyl)-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)benzamide;dihydrochloride has a molecular weight of 451.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(4-oxo-2-piperazin-1-yl-3H-quinazolin-6-yl)benzamide;dihydrochloride is sourced from PubChem (CID 137175028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).