(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

C23H25N5O3 — CID 6447063

IUPAC(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCOc1cc2nc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C23H25N5O3/c1-30-19-14-17-18(15-20(19)31-2)25-23(26-22(17)24)28-12-10-27(11-13-28)21(29)9-8-16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3,(H2,24,25,26)/b9-8+
InChIKeyIKWCRLCFRBNCER-CMDGGOBGSA-N
MW419.49 g/mol
LogP2.59
Rot. Bonds5

About (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 6447063) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID6447063
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCOc1cc2nc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C23H25N5O3/c1-30-19-14-17-18(15-20(19)31-2)25-23(26-22(17)24)28-12-10-27(11-13-28)21(29)9-8-16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3,(H2,24,25,26)/b9-8+
InChIKeyIKWCRLCFRBNCER-CMDGGOBGSA-N
XLogP2.59
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 6447063) is (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is COc1cc2nc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)nc(N)c2cc1OC.
What is the InChIKey of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is IKWCRLCFRBNCER-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-30-19-14-17-18(15-20(19)31-2)25-23(26-22(17)24)28-12-10-27(11-13-28)21(29)9-8-16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3,(H2,24,25,26)/b9-8+.
What are the key properties of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 419.49 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 6447063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).