2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine

C24H27ClN6O — CID 69022097

IUPAC2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine
SMILESCOc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@@H]3CCCC[C@@H]3N=C(N)N)c2c1
InChIInChI=1S/C24H27ClN6O/c1-32-17-11-12-19-18(14-17)23(29-20-4-2-3-5-21(20)30-24(26)27)31-22(28-19)13-8-15-6-9-16(25)10-7-15/h6-14,20-21H,2-5H2,1H3,(H4,26,27,30)(H,28,29,31)/b13-8+/t20-,21+/m1/s1
InChIKeyVLPPCGUALWEJKQ-SPHVMLLUSA-N
MW450.97 g/mol
LogP4.46
Rot. Bonds6

About 2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine

2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine (PubChem CID 69022097) has the molecular formula C24H27ClN6O and a molecular weight of 450.97 g/mol. Its IUPAC name is 2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine.

Molecular Properties

Compound Name2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine
PubChem CID69022097
Molecular FormulaC24H27ClN6O
Molecular Weight450.97 g/mol
Exact Mass450.19
IUPAC Name2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine
SMILESCOc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@@H]3CCCC[C@@H]3N=C(N)N)c2c1
InChIInChI=1S/C24H27ClN6O/c1-32-17-11-12-19-18(14-17)23(29-20-4-2-3-5-21(20)30-24(26)27)31-22(28-19)13-8-15-6-9-16(25)10-7-15/h6-14,20-21H,2-5H2,1H3,(H4,26,27,30)(H,28,29,31)/b13-8+/t20-,21+/m1/s1
InChIKeyVLPPCGUALWEJKQ-SPHVMLLUSA-N
XLogP4.46
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine?
The IUPAC name of 2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine (CID 69022097) is 2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine.
What is the SMILES notation for 2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine?
The canonical SMILES for 2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine is COc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@@H]3CCCC[C@@H]3N=C(N)N)c2c1.
What is the InChIKey of 2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine?
The InChIKey is VLPPCGUALWEJKQ-SPHVMLLUSA-N. The full InChI is InChI=1S/C24H27ClN6O/c1-32-17-11-12-19-18(14-17)23(29-20-4-2-3-5-21(20)30-24(26)27)31-22(28-19)13-8-15-6-9-16(25)10-7-15/h6-14,20-21H,2-5H2,1H3,(H4,26,27,30)(H,28,29,31)/b13-8+/t20-,21+/m1/s1.
What are the key properties of 2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine?
2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine has a molecular weight of 450.97 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine is sourced from PubChem (CID 69022097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).