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

C24H29Cl3N6O — CID 69021637

IUPAC2-[(1S,2R)-2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride
SMILESCOc1ccc2nc(/C=C\c3ccc(Cl)cc3)nc(N[C@@H]3CCCC[C@@H]3N=C(N)N)c2c1.Cl.Cl
InChIInChI=1S/C24H27ClN6O.2ClH/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);2*1H/b13-8-;;/t20-,21+;;/m1../s1
InChIKeyRVNUEBBCFRLWHL-KZJIUNCISA-N
MW523.90 g/mol
LogP5.30
Rot. Bonds6

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

2-[(1S,2R)-2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride (PubChem CID 69021637) has the molecular formula C24H29Cl3N6O and a molecular weight of 523.90 g/mol. Its IUPAC name is 2-[(1S,2R)-2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[(1S,2R)-2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride
PubChem CID69021637
Molecular FormulaC24H29Cl3N6O
Molecular Weight523.90 g/mol
Exact Mass522.15
IUPAC Name2-[(1S,2R)-2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride
SMILESCOc1ccc2nc(/C=C\c3ccc(Cl)cc3)nc(N[C@@H]3CCCC[C@@H]3N=C(N)N)c2c1.Cl.Cl
InChIInChI=1S/C24H27ClN6O.2ClH/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);2*1H/b13-8-;;/t20-,21+;;/m1../s1
InChIKeyRVNUEBBCFRLWHL-KZJIUNCISA-N
XLogP5.30
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.90
LogP ≤ 55.30
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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Related Compounds

2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine
CID 69022097
2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride
CID 69022621
2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine
CID 69021916
2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine
CID 22667926
2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride
CID 22668004
2-[2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine
CID 69026220
2-[2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride
CID 22667936
2-[(1S,2R)-2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride
CID 69022726
2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinolin-4-yl]amino]cyclohexyl]guanidine
CID 22667940
4-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]cyclohexane-1,4-diamine
CID 69238337
N-[4-(aminomethyl)cyclohexyl]-2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride
CID 69149852
[(1R,2S)-2-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]cyclohexyl]hydrazine
CID 69150682

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride?
The IUPAC name of 2-[(1S,2R)-2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride (CID 69021637) is 2-[(1S,2R)-2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride.
What is the SMILES notation for 2-[(1S,2R)-2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride?
The canonical SMILES for 2-[(1S,2R)-2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride is COc1ccc2nc(/C=C\c3ccc(Cl)cc3)nc(N[C@@H]3CCCC[C@@H]3N=C(N)N)c2c1.Cl.Cl.
What is the InChIKey of 2-[(1S,2R)-2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride?
The InChIKey is RVNUEBBCFRLWHL-KZJIUNCISA-N. The full InChI is InChI=1S/C24H27ClN6O.2ClH/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);2*1H/b13-8-;;/t20-,21+;;/m1../s1.
What are the key properties of 2-[(1S,2R)-2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride?
2-[(1S,2R)-2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride has a molecular weight of 523.90 g/mol, XLogP of 5.30, 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-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride is sourced from PubChem (CID 69021637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).