N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-methylquinazolin-4-yl]hexane-1,6-diamine

C23H27ClN4 — CID 21100436

IUPACN'-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-methylquinazolin-4-yl]hexane-1,6-diamine
SMILESCc1ccc2c(NCCCCCCN)nc(/C=C/c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C23H27ClN4/c1-17-6-12-20-21(16-17)27-22(13-9-18-7-10-19(24)11-8-18)28-23(20)26-15-5-3-2-4-14-25/h6-13,16H,2-5,14-15,25H2,1H3,(H,26,27,28)/b13-9+
InChIKeyCPYZSXMMDUUBJT-UKTHLTGXSA-N
MW394.95 g/mol
LogP5.69
Rot. Bonds9

About N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-methylquinazolin-4-yl]hexane-1,6-diamine

N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-methylquinazolin-4-yl]hexane-1,6-diamine (PubChem CID 21100436) has the molecular formula C23H27ClN4 and a molecular weight of 394.95 g/mol. Its IUPAC name is N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-methylquinazolin-4-yl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-methylquinazolin-4-yl]hexane-1,6-diamine
PubChem CID21100436
Molecular FormulaC23H27ClN4
Molecular Weight394.95 g/mol
Exact Mass394.19
IUPAC NameN'-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-methylquinazolin-4-yl]hexane-1,6-diamine
SMILESCc1ccc2c(NCCCCCCN)nc(/C=C/c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C23H27ClN4/c1-17-6-12-20-21(16-17)27-22(13-9-18-7-10-19(24)11-8-18)28-23(20)26-15-5-3-2-4-14-25/h6-13,16H,2-5,14-15,25H2,1H3,(H,26,27,28)/b13-9+
InChIKeyCPYZSXMMDUUBJT-UKTHLTGXSA-N
XLogP5.69
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.95
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-methylquinazolin-4-yl]hexane-1,6-diamine?
The IUPAC name of N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-methylquinazolin-4-yl]hexane-1,6-diamine (CID 21100436) is N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-methylquinazolin-4-yl]hexane-1,6-diamine.
What is the SMILES notation for N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-methylquinazolin-4-yl]hexane-1,6-diamine?
The canonical SMILES for N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-methylquinazolin-4-yl]hexane-1,6-diamine is Cc1ccc2c(NCCCCCCN)nc(/C=C/c3ccc(Cl)cc3)nc2c1.
What is the InChIKey of N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-methylquinazolin-4-yl]hexane-1,6-diamine?
The InChIKey is CPYZSXMMDUUBJT-UKTHLTGXSA-N. The full InChI is InChI=1S/C23H27ClN4/c1-17-6-12-20-21(16-17)27-22(13-9-18-7-10-19(24)11-8-18)28-23(20)26-15-5-3-2-4-14-25/h6-13,16H,2-5,14-15,25H2,1H3,(H,26,27,28)/b13-9+.
What are the key properties of N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-methylquinazolin-4-yl]hexane-1,6-diamine?
N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-methylquinazolin-4-yl]hexane-1,6-diamine has a molecular weight of 394.95 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-methylquinazolin-4-yl]hexane-1,6-diamine is sourced from PubChem (CID 21100436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).