N-[4-(aminomethyl)cyclohexyl]-2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride

C24H29Cl3N4O — CID 69149852

IUPACN-[4-(aminomethyl)cyclohexyl]-2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride
SMILESCOc1ccc2nc(C=Cc3ccc(Cl)cc3)nc(NC3CCC(CN)CC3)c2c1.Cl.Cl
InChIInChI=1S/C24H27ClN4O.2ClH/c1-30-20-11-12-22-21(14-20)24(27-19-9-4-17(15-26)5-10-19)29-23(28-22)13-6-16-2-7-18(25)8-3-16;;/h2-3,6-8,11-14,17,19H,4-5,9-10,15,26H2,1H3,(H,27,28,29);2*1H
InChIKeyZRQKZTQLSIEQOT-UHFFFAOYSA-N
MW495.88 g/mol
LogP6.24
Rot. Bonds6

About N-[4-(aminomethyl)cyclohexyl]-2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride

N-[4-(aminomethyl)cyclohexyl]-2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride (PubChem CID 69149852) has the molecular formula C24H29Cl3N4O and a molecular weight of 495.88 g/mol. Its IUPAC name is N-[4-(aminomethyl)cyclohexyl]-2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-[4-(aminomethyl)cyclohexyl]-2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride
PubChem CID69149852
Molecular FormulaC24H29Cl3N4O
Molecular Weight495.88 g/mol
Exact Mass494.14
IUPAC NameN-[4-(aminomethyl)cyclohexyl]-2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride
SMILESCOc1ccc2nc(C=Cc3ccc(Cl)cc3)nc(NC3CCC(CN)CC3)c2c1.Cl.Cl
InChIInChI=1S/C24H27ClN4O.2ClH/c1-30-20-11-12-22-21(14-20)24(27-19-9-4-17(15-26)5-10-19)29-23(28-22)13-6-16-2-7-18(25)8-3-16;;/h2-3,6-8,11-14,17,19H,4-5,9-10,15,26H2,1H3,(H,27,28,29);2*1H
InChIKeyZRQKZTQLSIEQOT-UHFFFAOYSA-N
XLogP6.24
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.88
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)cyclohexyl]-2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride?
The IUPAC name of N-[4-(aminomethyl)cyclohexyl]-2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride (CID 69149852) is N-[4-(aminomethyl)cyclohexyl]-2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride.
What is the SMILES notation for N-[4-(aminomethyl)cyclohexyl]-2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride?
The canonical SMILES for N-[4-(aminomethyl)cyclohexyl]-2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride is COc1ccc2nc(C=Cc3ccc(Cl)cc3)nc(NC3CCC(CN)CC3)c2c1.Cl.Cl.
What is the InChIKey of N-[4-(aminomethyl)cyclohexyl]-2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride?
The InChIKey is ZRQKZTQLSIEQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O.2ClH/c1-30-20-11-12-22-21(14-20)24(27-19-9-4-17(15-26)5-10-19)29-23(28-22)13-6-16-2-7-18(25)8-3-16;;/h2-3,6-8,11-14,17,19H,4-5,9-10,15,26H2,1H3,(H,27,28,29);2*1H.
What are the key properties of N-[4-(aminomethyl)cyclohexyl]-2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride?
N-[4-(aminomethyl)cyclohexyl]-2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride has a molecular weight of 495.88 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)cyclohexyl]-2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride is sourced from PubChem (CID 69149852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).