4-[[6-chloro-4-[(2,3-dimethoxyphenyl)methylamino]quinazolin-2-yl]methyl]piperazine-1-carbaldehyde

C23H26ClN5O3 — CID 118756054

IUPAC4-[[6-chloro-4-[(2,3-dimethoxyphenyl)methylamino]quinazolin-2-yl]methyl]piperazine-1-carbaldehyde
SMILESCOc1cccc(CNc2nc(CN3CCN(C=O)CC3)nc3ccc(Cl)cc23)c1OC
InChIInChI=1S/C23H26ClN5O3/c1-31-20-5-3-4-16(22(20)32-2)13-25-23-18-12-17(24)6-7-19(18)26-21(27-23)14-28-8-10-29(15-30)11-9-28/h3-7,12,15H,8-11,13-14H2,1-2H3,(H,25,26,27)
InChIKeyXFOUTVCMXCWLFQ-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.19
Rot. Bonds8

About 4-[[6-chloro-4-[(2,3-dimethoxyphenyl)methylamino]quinazolin-2-yl]methyl]piperazine-1-carbaldehyde

4-[[6-chloro-4-[(2,3-dimethoxyphenyl)methylamino]quinazolin-2-yl]methyl]piperazine-1-carbaldehyde (PubChem CID 118756054) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 4-[[6-chloro-4-[(2,3-dimethoxyphenyl)methylamino]quinazolin-2-yl]methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[6-chloro-4-[(2,3-dimethoxyphenyl)methylamino]quinazolin-2-yl]methyl]piperazine-1-carbaldehyde
PubChem CID118756054
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name4-[[6-chloro-4-[(2,3-dimethoxyphenyl)methylamino]quinazolin-2-yl]methyl]piperazine-1-carbaldehyde
SMILESCOc1cccc(CNc2nc(CN3CCN(C=O)CC3)nc3ccc(Cl)cc23)c1OC
InChIInChI=1S/C23H26ClN5O3/c1-31-20-5-3-4-16(22(20)32-2)13-25-23-18-12-17(24)6-7-19(18)26-21(27-23)14-28-8-10-29(15-30)11-9-28/h3-7,12,15H,8-11,13-14H2,1-2H3,(H,25,26,27)
InChIKeyXFOUTVCMXCWLFQ-UHFFFAOYSA-N
XLogP3.19
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[[6-chloro-4-[(2,3-dimethoxyphenyl)methylamino]quinazolin-2-yl]methyl]piperazine-1-carbaldehyde with MolForge

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Related Compounds

2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
CID 91963312
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine
CID 1126217
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367093
4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbaldehyde
CID 4620763
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 770198
4-chloro-N-[(2,3-dimethoxyphenyl)methyl]-2-fluoroaniline
CID 43716521
2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-5-phenylquinazolin-4-amine
CID 88886862
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 17366969
1-[[6-chloro-4-(2-methoxyethylamino)quinazolin-2-yl]methyl]piperidine-3-carboxamide
CID 45233587
4-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888513
methyl (2S)-2-[[2-[[4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809730
3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-5-fluoroaniline
CID 103818353

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-4-[(2,3-dimethoxyphenyl)methylamino]quinazolin-2-yl]methyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[[6-chloro-4-[(2,3-dimethoxyphenyl)methylamino]quinazolin-2-yl]methyl]piperazine-1-carbaldehyde (CID 118756054) is 4-[[6-chloro-4-[(2,3-dimethoxyphenyl)methylamino]quinazolin-2-yl]methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[[6-chloro-4-[(2,3-dimethoxyphenyl)methylamino]quinazolin-2-yl]methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[[6-chloro-4-[(2,3-dimethoxyphenyl)methylamino]quinazolin-2-yl]methyl]piperazine-1-carbaldehyde is COc1cccc(CNc2nc(CN3CCN(C=O)CC3)nc3ccc(Cl)cc23)c1OC.
What is the InChIKey of 4-[[6-chloro-4-[(2,3-dimethoxyphenyl)methylamino]quinazolin-2-yl]methyl]piperazine-1-carbaldehyde?
The InChIKey is XFOUTVCMXCWLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-31-20-5-3-4-16(22(20)32-2)13-25-23-18-12-17(24)6-7-19(18)26-21(27-23)14-28-8-10-29(15-30)11-9-28/h3-7,12,15H,8-11,13-14H2,1-2H3,(H,25,26,27).
What are the key properties of 4-[[6-chloro-4-[(2,3-dimethoxyphenyl)methylamino]quinazolin-2-yl]methyl]piperazine-1-carbaldehyde?
4-[[6-chloro-4-[(2,3-dimethoxyphenyl)methylamino]quinazolin-2-yl]methyl]piperazine-1-carbaldehyde has a molecular weight of 455.95 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-4-[(2,3-dimethoxyphenyl)methylamino]quinazolin-2-yl]methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 118756054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).