[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane

C25H33N5O5 — CID 143009855

IUPAC[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane
SMILESC.C.COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C23H25N5O5.2CH4/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;;/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);2*1H4
InChIKeyDELUTOKWSPVLCR-UHFFFAOYSA-N
MW483.57 g/mol
LogP2.99
Rot. Bonds4

About [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane (PubChem CID 143009855) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane.

Molecular Properties

Compound Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane
PubChem CID143009855
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane
SMILESC.C.COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C23H25N5O5.2CH4/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;;/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);2*1H4
InChIKeyDELUTOKWSPVLCR-UHFFFAOYSA-N
XLogP2.99
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 6604102
bis([4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone);methanesulfonic acid
CID 173083883
[4-(4-amino-6-chloro-7-methoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 12920018
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;2,2-bis(hydroxymethyl)propane-1,3-diol;methanesulfonic acid
CID 88503169
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-hydroxypiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 21434807
2,3-dihydro-1,4-benzodioxin-3-yl-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]methanone
CID 59662917
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-iodopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 66773512
[4-[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3-deuterio-2H-1,4-benzodioxin-3-yl)methanone
CID 59662829
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,2,3,3-tetradeuteriopiperazin-1-yl]-(furan-2-yl)methanone
CID 159765849
[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 24894147
[4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)methanone
CID 59662767
[4-[4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-(2,2,3-trideuterio-1,4-benzodioxin-3-yl)methanone
CID 59662764

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane?
The IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane (CID 143009855) is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane.
What is the SMILES notation for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane?
The canonical SMILES for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane is C.C.COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.
What is the InChIKey of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane?
The InChIKey is DELUTOKWSPVLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5.2CH4/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;;/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);2*1H4.
What are the key properties of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane?
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane has a molecular weight of 483.57 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane is sourced from PubChem (CID 143009855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).