(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione

C24H25N5O4 — CID 14423386

IUPAC(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione
SMILESCOc1cc2nc(N3CCN(C(=O)/C=C/C(=O)c4ccccc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C24H25N5O4/c1-32-20-14-17-18(15-21(20)33-2)26-24(27-23(17)25)29-12-10-28(11-13-29)22(31)9-8-19(30)16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26,27)/b9-8+
InChIKeyDZZRILBQFKPYLY-CMDGGOBGSA-N
MW447.50 g/mol
LogP2.32
Rot. Bonds6

About (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione

(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione (PubChem CID 14423386) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione
PubChem CID14423386
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione
SMILESCOc1cc2nc(N3CCN(C(=O)/C=C/C(=O)c4ccccc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C24H25N5O4/c1-32-20-14-17-18(15-21(20)33-2)26-24(27-23(17)25)29-12-10-28(11-13-29)22(31)9-8-19(30)16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26,27)/b9-8+
InChIKeyDZZRILBQFKPYLY-CMDGGOBGSA-N
XLogP2.32
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-4-phenylbut-2-ene-1,4-dione?
The IUPAC name of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione (CID 14423386) is (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione?
The canonical SMILES for (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione is COc1cc2nc(N3CCN(C(=O)/C=C/C(=O)c4ccccc4)CC3)nc(N)c2cc1OC.
What is the InChIKey of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione?
The InChIKey is DZZRILBQFKPYLY-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-32-20-14-17-18(15-21(20)33-2)26-24(27-23(17)25)29-12-10-28(11-13-29)22(31)9-8-19(30)16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26,27)/b9-8+.
What are the key properties of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione?
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione has a molecular weight of 447.50 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-4-phenylbut-2-ene-1,4-dione is sourced from PubChem (CID 14423386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).