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

C24H27ClN6 — CID 25190635

IUPAC2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine
SMILESCc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@H]3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C24H27ClN6/c1-15-6-12-19-18(14-15)23(29-20-4-2-3-5-21(20)30-24(26)27)31-22(28-19)13-9-16-7-10-17(25)11-8-16/h6-14,20-21H,2-5H2,1H3,(H4,26,27,30)(H,28,29,31)/b13-9+/t20-,21?/m0/s1
InChIKeyIJFIVCWBEUIUED-NOWCOJPCSA-N
MW434.98 g/mol
LogP4.76
Rot. Bonds5

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

2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine (PubChem CID 25190635) has the molecular formula C24H27ClN6 and a molecular weight of 434.98 g/mol. Its IUPAC name is 2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine.

Molecular Properties

Compound Name2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine
PubChem CID25190635
Molecular FormulaC24H27ClN6
Molecular Weight434.98 g/mol
Exact Mass434.20
IUPAC Name2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine
SMILESCc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@H]3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C24H27ClN6/c1-15-6-12-19-18(14-15)23(29-20-4-2-3-5-21(20)30-24(26)27)31-22(28-19)13-9-16-7-10-17(25)11-8-16/h6-14,20-21H,2-5H2,1H3,(H4,26,27,30)(H,28,29,31)/b13-9+/t20-,21?/m0/s1
InChIKeyIJFIVCWBEUIUED-NOWCOJPCSA-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-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine?
The IUPAC name of 2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine (CID 25190635) is 2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine.
What is the SMILES notation for 2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine?
The canonical SMILES for 2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine is Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@H]3CCCCC3N=C(N)N)c2c1.
What is the InChIKey of 2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine?
The InChIKey is IJFIVCWBEUIUED-NOWCOJPCSA-N. The full InChI is InChI=1S/C24H27ClN6/c1-15-6-12-19-18(14-15)23(29-20-4-2-3-5-21(20)30-24(26)27)31-22(28-19)13-9-16-7-10-17(25)11-8-16/h6-14,20-21H,2-5H2,1H3,(H4,26,27,30)(H,28,29,31)/b13-9+/t20-,21?/m0/s1.
What are the key properties of 2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine?
2-[(1R,2S)-2-[[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-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine is sourced from PubChem (CID 25190635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).