N-benzyl-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine

C20H22ClN5 — CID 25178933

IUPACN-benzyl-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
SMILESCN1CCN(c2nc(NCc3ccccc3)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C20H22ClN5/c1-25-9-11-26(12-10-25)20-23-18-8-7-16(21)13-17(18)19(24-20)22-14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,22,23,24)
InChIKeyCBXQAAQVKDTXJJ-UHFFFAOYSA-N
MW367.88 g/mol
LogP3.65
Rot. Bonds4

About N-benzyl-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine

N-benzyl-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine (PubChem CID 25178933) has the molecular formula C20H22ClN5 and a molecular weight of 367.88 g/mol. Its IUPAC name is N-benzyl-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-benzyl-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
PubChem CID25178933
Molecular FormulaC20H22ClN5
Molecular Weight367.88 g/mol
Exact Mass367.16
IUPAC NameN-benzyl-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
SMILESCN1CCN(c2nc(NCc3ccccc3)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C20H22ClN5/c1-25-9-11-26(12-10-25)20-23-18-8-7-16(21)13-17(18)19(24-20)22-14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,22,23,24)
InChIKeyCBXQAAQVKDTXJJ-UHFFFAOYSA-N
XLogP3.65
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The IUPAC name of N-benzyl-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine (CID 25178933) is N-benzyl-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine.
What is the SMILES notation for N-benzyl-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The canonical SMILES for N-benzyl-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine is CN1CCN(c2nc(NCc3ccccc3)c3cc(Cl)ccc3n2)CC1.
What is the InChIKey of N-benzyl-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The InChIKey is CBXQAAQVKDTXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5/c1-25-9-11-26(12-10-25)20-23-18-8-7-16(21)13-17(18)19(24-20)22-14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,22,23,24).
What are the key properties of N-benzyl-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
N-benzyl-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine has a molecular weight of 367.88 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 25178933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).