2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine

C24H27ClN6 — CID 22667990

IUPAC2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine
SMILESCc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NC3CCC(N=C(N)N)CC3)c2c1
InChIInChI=1S/C24H27ClN6/c1-15-2-12-21-20(14-15)23(28-18-8-10-19(11-9-18)29-24(26)27)31-22(30-21)13-5-16-3-6-17(25)7-4-16/h2-7,12-14,18-19H,8-11H2,1H3,(H4,26,27,29)(H,28,30,31)/b13-5+
InChIKeyNMDYCYWZBYUJEK-WLRTZDKTSA-N
MW434.98 g/mol
LogP4.76
Rot. Bonds5

About 2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine

2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine (PubChem CID 22667990) has the molecular formula C24H27ClN6 and a molecular weight of 434.98 g/mol. Its IUPAC name is 2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine.

Molecular Properties

Compound Name2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine
PubChem CID22667990
Molecular FormulaC24H27ClN6
Molecular Weight434.98 g/mol
Exact Mass434.20
IUPAC Name2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine
SMILESCc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NC3CCC(N=C(N)N)CC3)c2c1
InChIInChI=1S/C24H27ClN6/c1-15-2-12-21-20(14-15)23(28-18-8-10-19(11-9-18)29-24(26)27)31-22(30-21)13-5-16-3-6-17(25)7-4-16/h2-7,12-14,18-19H,8-11H2,1H3,(H4,26,27,29)(H,28,30,31)/b13-5+
InChIKeyNMDYCYWZBYUJEK-WLRTZDKTSA-N
XLogP4.76
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.98
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine?
The IUPAC name of 2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine (CID 22667990) is 2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine.
What is the SMILES notation for 2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine?
The canonical SMILES for 2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine is Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NC3CCC(N=C(N)N)CC3)c2c1.
What is the InChIKey of 2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine?
The InChIKey is NMDYCYWZBYUJEK-WLRTZDKTSA-N. The full InChI is InChI=1S/C24H27ClN6/c1-15-2-12-21-20(14-15)23(28-18-8-10-19(11-9-18)29-24(26)27)31-22(30-21)13-5-16-3-6-17(25)7-4-16/h2-7,12-14,18-19H,8-11H2,1H3,(H4,26,27,29)(H,28,30,31)/b13-5+.
What are the key properties of 2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine?
2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine has a molecular weight of 434.98 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine is sourced from PubChem (CID 22667990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).