6,7-dimethoxy-2-methyl-N-[(1R)-1-[3-[(E)-3-phenylprop-1-enyl]phenyl]ethyl]quinazolin-4-amine

C28H29N3O2 — CID 135336738

IUPAC6,7-dimethoxy-2-methyl-N-[(1R)-1-[3-[(E)-3-phenylprop-1-enyl]phenyl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(/C=C/Cc4ccccc4)c3)c2cc1OC
InChIInChI=1S/C28H29N3O2/c1-19(23-15-9-14-22(16-23)13-8-12-21-10-6-5-7-11-21)29-28-24-17-26(32-3)27(33-4)18-25(24)30-20(2)31-28/h5-11,13-19H,12H2,1-4H3,(H,29,30,31)/b13-8+/t19-/m1/s1
InChIKeyAIVWCXWSYALXAZ-BNOPAZPUSA-N
MW439.56 g/mol
LogP6.38
Rot. Bonds8

About 6,7-dimethoxy-2-methyl-N-[(1R)-1-[3-[(E)-3-phenylprop-1-enyl]phenyl]ethyl]quinazolin-4-amine

6,7-dimethoxy-2-methyl-N-[(1R)-1-[3-[(E)-3-phenylprop-1-enyl]phenyl]ethyl]quinazolin-4-amine (PubChem CID 135336738) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-N-[(1R)-1-[3-[(E)-3-phenylprop-1-enyl]phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-N-[(1R)-1-[3-[(E)-3-phenylprop-1-enyl]phenyl]ethyl]quinazolin-4-amine
PubChem CID135336738
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name6,7-dimethoxy-2-methyl-N-[(1R)-1-[3-[(E)-3-phenylprop-1-enyl]phenyl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(/C=C/Cc4ccccc4)c3)c2cc1OC
InChIInChI=1S/C28H29N3O2/c1-19(23-15-9-14-22(16-23)13-8-12-21-10-6-5-7-11-21)29-28-24-17-26(32-3)27(33-4)18-25(24)30-20(2)31-28/h5-11,13-19H,12H2,1-4H3,(H,29,30,31)/b13-8+/t19-/m1/s1
InChIKeyAIVWCXWSYALXAZ-BNOPAZPUSA-N
XLogP6.38
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-N-[(1R)-1-[3-[(E)-3-phenylprop-1-enyl]phenyl]ethyl]quinazolin-4-amine?
The IUPAC name of 6,7-dimethoxy-2-methyl-N-[(1R)-1-[3-[(E)-3-phenylprop-1-enyl]phenyl]ethyl]quinazolin-4-amine (CID 135336738) is 6,7-dimethoxy-2-methyl-N-[(1R)-1-[3-[(E)-3-phenylprop-1-enyl]phenyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-N-[(1R)-1-[3-[(E)-3-phenylprop-1-enyl]phenyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 6,7-dimethoxy-2-methyl-N-[(1R)-1-[3-[(E)-3-phenylprop-1-enyl]phenyl]ethyl]quinazolin-4-amine is COc1cc2nc(C)nc(N[C@H](C)c3cccc(/C=C/Cc4ccccc4)c3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-methyl-N-[(1R)-1-[3-[(E)-3-phenylprop-1-enyl]phenyl]ethyl]quinazolin-4-amine?
The InChIKey is AIVWCXWSYALXAZ-BNOPAZPUSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-19(23-15-9-14-22(16-23)13-8-12-21-10-6-5-7-11-21)29-28-24-17-26(32-3)27(33-4)18-25(24)30-20(2)31-28/h5-11,13-19H,12H2,1-4H3,(H,29,30,31)/b13-8+/t19-/m1/s1.
What are the key properties of 6,7-dimethoxy-2-methyl-N-[(1R)-1-[3-[(E)-3-phenylprop-1-enyl]phenyl]ethyl]quinazolin-4-amine?
6,7-dimethoxy-2-methyl-N-[(1R)-1-[3-[(E)-3-phenylprop-1-enyl]phenyl]ethyl]quinazolin-4-amine has a molecular weight of 439.56 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-N-[(1R)-1-[3-[(E)-3-phenylprop-1-enyl]phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 135336738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).