2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine

C27H27Cl2N5O — CID 91963312

IUPAC2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
SMILESCOc1ccccc1CNc1nc(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)nc2ccccc12
InChIInChI=1S/C27H27Cl2N5O/c1-35-25-9-5-2-6-19(25)17-30-26-22-7-3-4-8-24(22)31-27(32-26)34-14-12-33(13-15-34)18-20-10-11-21(28)16-23(20)29/h2-11,16H,12-15,17-18H2,1H3,(H,30,31,32)
InChIKeyIKFVVDWNNJMFDC-UHFFFAOYSA-N
MW508.45 g/mol
LogP5.88
Rot. Bonds7

About 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine

2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine (PubChem CID 91963312) has the molecular formula C27H27Cl2N5O and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
PubChem CID91963312
Molecular FormulaC27H27Cl2N5O
Molecular Weight508.45 g/mol
Exact Mass507.16
IUPAC Name2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
SMILESCOc1ccccc1CNc1nc(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)nc2ccccc12
InChIInChI=1S/C27H27Cl2N5O/c1-35-25-9-5-2-6-19(25)17-30-26-22-7-3-4-8-24(22)31-27(32-26)34-14-12-33(13-15-34)18-20-10-11-21(28)16-23(20)29/h2-11,16H,12-15,17-18H2,1H3,(H,30,31,32)
InChIKeyIKFVVDWNNJMFDC-UHFFFAOYSA-N
XLogP5.88
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine with MolForge

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
CID 91963314
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-propylquinazolin-4-amine
CID 91966246
N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]quinazolin-4-amine
CID 71690751
N-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
CID 167810756
2-(4-benzhydrylpiperazin-1-yl)-N-[(2-chlorophenyl)methyl]quinazolin-4-amine
CID 71690759
5-chloro-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
CID 133286179
2-pyrrolidin-1-yl-N-[(2,4,6-trimethoxyphenyl)methyl]quinazolin-4-amine
CID 142682247
1-(2,4-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208022
1-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine
CID 750588
4-[[6-chloro-4-[(2,3-dimethoxyphenyl)methylamino]quinazolin-2-yl]methyl]piperazine-1-carbaldehyde
CID 118756054
N-benzyl-2-(4-ethylpiperazin-1-yl)quinazolin-4-amine
CID 2976210
N-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)quinazolin-4-amine
CID 71690736

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine?
The IUPAC name of 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine (CID 91963312) is 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine.
What is the SMILES notation for 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine?
The canonical SMILES for 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine is COc1ccccc1CNc1nc(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)nc2ccccc12.
What is the InChIKey of 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine?
The InChIKey is IKFVVDWNNJMFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O/c1-35-25-9-5-2-6-19(25)17-30-26-22-7-3-4-8-24(22)31-27(32-26)34-14-12-33(13-15-34)18-20-10-11-21(28)16-23(20)29/h2-11,16H,12-15,17-18H2,1H3,(H,30,31,32).
What are the key properties of 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine?
2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine has a molecular weight of 508.45 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine is sourced from PubChem (CID 91963312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).