trans-(1S,2S)-2-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine

C23H25ClN4 — CID 25190633

IUPACtrans-(1S,2S)-2-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine
SMILESCc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@H]3CCCCC3N)c2c1
InChIInChI=1S/C23H25ClN4/c1-15-6-12-20-18(14-15)23(27-21-5-3-2-4-19(21)25)28-22(26-20)13-9-16-7-10-17(24)11-8-16/h6-14,19,21H,2-5,25H2,1H3,(H,26,27,28)/b13-9+/t19?,21-/m0/s1
InChIKeyZUNZDGFZAQCHPE-ULTVFHEDSA-N
MW392.93 g/mol
LogP5.44
Rot. Bonds4

About trans-(1S,2S)-2-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine

trans-(1S,2S)-2-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine (PubChem CID 25190633) has the molecular formula C23H25ClN4 and a molecular weight of 392.93 g/mol. Its IUPAC name is trans-(1S,2S)-2-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-2-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine
PubChem CID25190633
Molecular FormulaC23H25ClN4
Molecular Weight392.93 g/mol
Exact Mass392.18
IUPAC Nametrans-(1S,2S)-2-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine
SMILESCc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@H]3CCCCC3N)c2c1
InChIInChI=1S/C23H25ClN4/c1-15-6-12-20-18(14-15)23(27-21-5-3-2-4-19(21)25)28-22(26-20)13-9-16-7-10-17(24)11-8-16/h6-14,19,21H,2-5,25H2,1H3,(H,26,27,28)/b13-9+/t19?,21-/m0/s1
InChIKeyZUNZDGFZAQCHPE-ULTVFHEDSA-N
XLogP5.44
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.93
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-2-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine (CID 25190633) is trans-(1S,2S)-2-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-2-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-2-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine is Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@H]3CCCCC3N)c2c1.
What is the InChIKey of trans-(1S,2S)-2-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine?
The InChIKey is ZUNZDGFZAQCHPE-ULTVFHEDSA-N. The full InChI is InChI=1S/C23H25ClN4/c1-15-6-12-20-18(14-15)23(27-21-5-3-2-4-19(21)25)28-22(26-20)13-9-16-7-10-17(24)11-8-16/h6-14,19,21H,2-5,25H2,1H3,(H,26,27,28)/b13-9+/t19?,21-/m0/s1.
What are the key properties of trans-(1S,2S)-2-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine?
trans-(1S,2S)-2-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine has a molecular weight of 392.93 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 25190633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).