7-bromo-N-(1-phenylethyl)-2-piperazin-1-ylquinazolin-4-amine

C20H22BrN5 — CID 164618025

IUPAC7-bromo-N-(1-phenylethyl)-2-piperazin-1-ylquinazolin-4-amine
SMILESCC(Nc1nc(N2CCNCC2)nc2cc(Br)ccc12)c1ccccc1
InChIInChI=1S/C20H22BrN5/c1-14(15-5-3-2-4-6-15)23-19-17-8-7-16(21)13-18(17)24-20(25-19)26-11-9-22-10-12-26/h2-8,13-14,22H,9-12H2,1H3,(H,23,24,25)
InChIKeyMLMMPCYVGWEXSW-UHFFFAOYSA-N
MW412.34 g/mol
LogP3.97
Rot. Bonds4

About 7-bromo-N-(1-phenylethyl)-2-piperazin-1-ylquinazolin-4-amine

7-bromo-N-(1-phenylethyl)-2-piperazin-1-ylquinazolin-4-amine (PubChem CID 164618025) has the molecular formula C20H22BrN5 and a molecular weight of 412.34 g/mol. Its IUPAC name is 7-bromo-N-(1-phenylethyl)-2-piperazin-1-ylquinazolin-4-amine.

Molecular Properties

Compound Name7-bromo-N-(1-phenylethyl)-2-piperazin-1-ylquinazolin-4-amine
PubChem CID164618025
Molecular FormulaC20H22BrN5
Molecular Weight412.34 g/mol
Exact Mass411.11
IUPAC Name7-bromo-N-(1-phenylethyl)-2-piperazin-1-ylquinazolin-4-amine
SMILESCC(Nc1nc(N2CCNCC2)nc2cc(Br)ccc12)c1ccccc1
InChIInChI=1S/C20H22BrN5/c1-14(15-5-3-2-4-6-15)23-19-17-8-7-16(21)13-18(17)24-20(25-19)26-11-9-22-10-12-26/h2-8,13-14,22H,9-12H2,1H3,(H,23,24,25)
InChIKeyMLMMPCYVGWEXSW-UHFFFAOYSA-N
XLogP3.97
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(1-phenylethyl)-2-piperazin-1-ylquinazolin-4-amine?
The IUPAC name of 7-bromo-N-(1-phenylethyl)-2-piperazin-1-ylquinazolin-4-amine (CID 164618025) is 7-bromo-N-(1-phenylethyl)-2-piperazin-1-ylquinazolin-4-amine.
What is the SMILES notation for 7-bromo-N-(1-phenylethyl)-2-piperazin-1-ylquinazolin-4-amine?
The canonical SMILES for 7-bromo-N-(1-phenylethyl)-2-piperazin-1-ylquinazolin-4-amine is CC(Nc1nc(N2CCNCC2)nc2cc(Br)ccc12)c1ccccc1.
What is the InChIKey of 7-bromo-N-(1-phenylethyl)-2-piperazin-1-ylquinazolin-4-amine?
The InChIKey is MLMMPCYVGWEXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5/c1-14(15-5-3-2-4-6-15)23-19-17-8-7-16(21)13-18(17)24-20(25-19)26-11-9-22-10-12-26/h2-8,13-14,22H,9-12H2,1H3,(H,23,24,25).
What are the key properties of 7-bromo-N-(1-phenylethyl)-2-piperazin-1-ylquinazolin-4-amine?
7-bromo-N-(1-phenylethyl)-2-piperazin-1-ylquinazolin-4-amine has a molecular weight of 412.34 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(1-phenylethyl)-2-piperazin-1-ylquinazolin-4-amine is sourced from PubChem (CID 164618025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).