N-[(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]-6-methyl-4-phenylquinazolin-2-amine

C27H22ClN5O — CID 2830444

IUPACN-[(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]-6-methyl-4-phenylquinazolin-2-amine
SMILESCCOc1ccc2cc(C=NNc3nc(-c4ccccc4)c4cc(C)ccc4n3)c(Cl)nc2c1
InChIInChI=1S/C27H22ClN5O/c1-3-34-21-11-10-19-14-20(26(28)30-24(19)15-21)16-29-33-27-31-23-12-9-17(2)13-22(23)25(32-27)18-7-5-4-6-8-18/h4-16H,3H2,1-2H3,(H,31,32,33)
InChIKeyKQRAWSWUNMQUJF-UHFFFAOYSA-N
MW467.96 g/mol
LogP6.65
Rot. Bonds6

About N-[(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]-6-methyl-4-phenylquinazolin-2-amine

N-[(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]-6-methyl-4-phenylquinazolin-2-amine (PubChem CID 2830444) has the molecular formula C27H22ClN5O and a molecular weight of 467.96 g/mol. Its IUPAC name is N-[(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]-6-methyl-4-phenylquinazolin-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]-6-methyl-4-phenylquinazolin-2-amine
PubChem CID2830444
Molecular FormulaC27H22ClN5O
Molecular Weight467.96 g/mol
Exact Mass467.15
IUPAC NameN-[(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]-6-methyl-4-phenylquinazolin-2-amine
SMILESCCOc1ccc2cc(C=NNc3nc(-c4ccccc4)c4cc(C)ccc4n3)c(Cl)nc2c1
InChIInChI=1S/C27H22ClN5O/c1-3-34-21-11-10-19-14-20(26(28)30-24(19)15-21)16-29-33-27-31-23-12-9-17(2)13-22(23)25(32-27)18-7-5-4-6-8-18/h4-16H,3H2,1-2H3,(H,31,32,33)
InChIKeyKQRAWSWUNMQUJF-UHFFFAOYSA-N
XLogP6.65
TPSA72.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]-6-methyl-4-phenylquinazolin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-[(6-methyl-4-phenylquinazolin-2-yl)hydrazinylidene]methyl]-1H-quinolin-2-one
CID 135529630
2-[(E)-[(4,6-diphenylpyrimidin-2-yl)hydrazinylidene]methyl]-5-ethoxyphenol
CID 135822458
2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]acetamide
CID 6138931
2-ethoxy-6-methyl-4-phenylquinazoline
CID 742337
N'-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide
CID 6001803
4-chloro-6-ethoxy-3-methyl-2-phenylquinoline
CID 104845970
N-[(Z)-[(3aR,7aS)-3a,7a-dihydro-1H-indol-2-yl]methylideneamino]-6-methyl-4-phenylquinazolin-2-amine
CID 98285469
6-chloro-4-phenyl-N-[(Z)-quinoxalin-6-ylmethylideneamino]quinazolin-2-amine
CID 6184611
6-methyl-N,4-diphenylquinazolin-2-amine
CID 782168
2-chloro-7-ethoxy-3-methylquinoline
CID 145082192
7-chloro-4-phenyl-N-[(E)-quinolin-4-ylmethylideneamino]quinazolin-2-amine
CID 119040914
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 3128292

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]-6-methyl-4-phenylquinazolin-2-amine?
The IUPAC name of N-[(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]-6-methyl-4-phenylquinazolin-2-amine (CID 2830444) is N-[(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]-6-methyl-4-phenylquinazolin-2-amine.
What is the SMILES notation for N-[(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]-6-methyl-4-phenylquinazolin-2-amine?
The canonical SMILES for N-[(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]-6-methyl-4-phenylquinazolin-2-amine is CCOc1ccc2cc(C=NNc3nc(-c4ccccc4)c4cc(C)ccc4n3)c(Cl)nc2c1.
What is the InChIKey of N-[(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]-6-methyl-4-phenylquinazolin-2-amine?
The InChIKey is KQRAWSWUNMQUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O/c1-3-34-21-11-10-19-14-20(26(28)30-24(19)15-21)16-29-33-27-31-23-12-9-17(2)13-22(23)25(32-27)18-7-5-4-6-8-18/h4-16H,3H2,1-2H3,(H,31,32,33).
What are the key properties of N-[(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]-6-methyl-4-phenylquinazolin-2-amine?
N-[(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]-6-methyl-4-phenylquinazolin-2-amine has a molecular weight of 467.96 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]-6-methyl-4-phenylquinazolin-2-amine is sourced from PubChem (CID 2830444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).