2-[(1R,3R)-3-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride

C24H29Cl3N6 — CID 69024255

IUPAC2-[(1R,3R)-3-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride
SMILESCc1ccc2nc(C=Cc3ccc(Cl)cc3)nc(N[C@@H]3CCC[C@@H](N=C(N)N)C3)c2c1.Cl.Cl
InChIInChI=1S/C24H27ClN6.2ClH/c1-15-5-11-21-20(13-15)23(28-18-3-2-4-19(14-18)29-24(26)27)31-22(30-21)12-8-16-6-9-17(25)10-7-16;;/h5-13,18-19H,2-4,14H2,1H3,(H4,26,27,29)(H,28,30,31);2*1H/t18-,19-;;/m1../s1
InChIKeyLEHMTPNAORRMGH-BAMQSBMESA-N
MW507.90 g/mol
LogP5.60
Rot. Bonds5

About 2-[(1R,3R)-3-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride

2-[(1R,3R)-3-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride (PubChem CID 69024255) has the molecular formula C24H29Cl3N6 and a molecular weight of 507.90 g/mol. Its IUPAC name is 2-[(1R,3R)-3-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[(1R,3R)-3-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride
PubChem CID69024255
Molecular FormulaC24H29Cl3N6
Molecular Weight507.90 g/mol
Exact Mass506.15
IUPAC Name2-[(1R,3R)-3-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride
SMILESCc1ccc2nc(C=Cc3ccc(Cl)cc3)nc(N[C@@H]3CCC[C@@H](N=C(N)N)C3)c2c1.Cl.Cl
InChIInChI=1S/C24H27ClN6.2ClH/c1-15-5-11-21-20(13-15)23(28-18-3-2-4-19(14-18)29-24(26)27)31-22(30-21)12-8-16-6-9-17(25)10-7-16;;/h5-13,18-19H,2-4,14H2,1H3,(H4,26,27,29)(H,28,30,31);2*1H/t18-,19-;;/m1../s1
InChIKeyLEHMTPNAORRMGH-BAMQSBMESA-N
XLogP5.60
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.90
LogP ≤ 55.60
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-[(1R,3R)-3-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride?
The IUPAC name of 2-[(1R,3R)-3-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride (CID 69024255) is 2-[(1R,3R)-3-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride.
What is the SMILES notation for 2-[(1R,3R)-3-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride?
The canonical SMILES for 2-[(1R,3R)-3-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride is Cc1ccc2nc(C=Cc3ccc(Cl)cc3)nc(N[C@@H]3CCC[C@@H](N=C(N)N)C3)c2c1.Cl.Cl.
What is the InChIKey of 2-[(1R,3R)-3-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride?
The InChIKey is LEHMTPNAORRMGH-BAMQSBMESA-N. The full InChI is InChI=1S/C24H27ClN6.2ClH/c1-15-5-11-21-20(13-15)23(28-18-3-2-4-19(14-18)29-24(26)27)31-22(30-21)12-8-16-6-9-17(25)10-7-16;;/h5-13,18-19H,2-4,14H2,1H3,(H4,26,27,29)(H,28,30,31);2*1H/t18-,19-;;/m1../s1.
What are the key properties of 2-[(1R,3R)-3-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride?
2-[(1R,3R)-3-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride has a molecular weight of 507.90 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-3-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride is sourced from PubChem (CID 69024255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).