6-chloro-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine

C21H24ClN5O — CID 25178939

IUPAC6-chloro-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
SMILESCOc1ccc(CNc2nc(N3CCN(C)CC3)nc3ccc(Cl)cc23)cc1
InChIInChI=1S/C21H24ClN5O/c1-26-9-11-27(12-10-26)21-24-19-8-5-16(22)13-18(19)20(25-21)23-14-15-3-6-17(28-2)7-4-15/h3-8,13H,9-12,14H2,1-2H3,(H,23,24,25)
InChIKeyWLKCSPVGPMCSMZ-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.66
Rot. Bonds5

About 6-chloro-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine

6-chloro-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine (PubChem CID 25178939) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 6-chloro-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
PubChem CID25178939
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name6-chloro-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
SMILESCOc1ccc(CNc2nc(N3CCN(C)CC3)nc3ccc(Cl)cc23)cc1
InChIInChI=1S/C21H24ClN5O/c1-26-9-11-27(12-10-26)21-24-19-8-5-16(22)13-18(19)20(25-21)23-14-15-3-6-17(28-2)7-4-15/h3-8,13H,9-12,14H2,1-2H3,(H,23,24,25)
InChIKeyWLKCSPVGPMCSMZ-UHFFFAOYSA-N
XLogP3.66
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The IUPAC name of 6-chloro-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine (CID 25178939) is 6-chloro-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine.
What is the SMILES notation for 6-chloro-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The canonical SMILES for 6-chloro-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine is COc1ccc(CNc2nc(N3CCN(C)CC3)nc3ccc(Cl)cc23)cc1.
What is the InChIKey of 6-chloro-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The InChIKey is WLKCSPVGPMCSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-26-9-11-27(12-10-26)21-24-19-8-5-16(22)13-18(19)20(25-21)23-14-15-3-6-17(28-2)7-4-15/h3-8,13H,9-12,14H2,1-2H3,(H,23,24,25).
What are the key properties of 6-chloro-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
6-chloro-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine has a molecular weight of 397.91 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 25178939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).