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

C24H27N5O4 — CID 13100409

IUPAC(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIInChI=1S/C24H27N5O4/c1-31-19-7-5-4-6-16(19)8-9-22(30)28-10-12-29(13-11-28)24-26-18-15-21(33-3)20(32-2)14-17(18)23(25)27-24/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,27)/b9-8+
InChIKeyMSHMCURNCQTBTP-CMDGGOBGSA-N
MW449.51 g/mol
LogP2.60
Rot. Bonds6

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

(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 13100409) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID13100409
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIInChI=1S/C24H27N5O4/c1-31-19-7-5-4-6-16(19)8-9-22(30)28-10-12-29(13-11-28)24-26-18-15-21(33-3)20(32-2)14-17(18)23(25)27-24/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,27)/b9-8+
InChIKeyMSHMCURNCQTBTP-CMDGGOBGSA-N
XLogP2.60
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.60
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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Related Compounds

1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 54438711
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 13100438
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;hydrochloride
CID 13100443
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]pent-2-en-1-one
CID 12837101
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride
CID 13100447
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
CID 3076908
4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 3061445
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
CID 54245050
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 6604102
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane
CID 143009855
CID 163462957
CID 163462957
(E)-3-(2-aminophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 129451635

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one (CID 13100409) is (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1/C=C/C(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1.
What is the InChIKey of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is MSHMCURNCQTBTP-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-31-19-7-5-4-6-16(19)8-9-22(30)28-10-12-29(13-11-28)24-26-18-15-21(33-3)20(32-2)14-17(18)23(25)27-24/h4-9,14-15H,10-13H2,1-3H3,(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]-3-(2-methoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 449.51 g/mol, XLogP of 2.60, 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]-3-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 13100409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).