[4-(4-amino-6-chloro-7-methoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

C22H22ClN5O4 — CID 12920018

IUPAC[4-(4-amino-6-chloro-7-methoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCOc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1Cl
InChIInChI=1S/C22H22ClN5O4/c1-30-18-11-15-13(10-14(18)23)20(24)26-22(25-15)28-8-6-27(7-9-28)21(29)19-12-31-16-4-2-3-5-17(16)32-19/h2-5,10-11,19H,6-9,12H2,1H3,(H2,24,25,26)
InChIKeyPHKRVNZECYYRNA-UHFFFAOYSA-N
MW455.90 g/mol
LogP2.36
Rot. Bonds3

About [4-(4-amino-6-chloro-7-methoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

[4-(4-amino-6-chloro-7-methoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (PubChem CID 12920018) has the molecular formula C22H22ClN5O4 and a molecular weight of 455.90 g/mol. Its IUPAC name is [4-(4-amino-6-chloro-7-methoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-amino-6-chloro-7-methoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
PubChem CID12920018
Molecular FormulaC22H22ClN5O4
Molecular Weight455.90 g/mol
Exact Mass455.14
IUPAC Name[4-(4-amino-6-chloro-7-methoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCOc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1Cl
InChIInChI=1S/C22H22ClN5O4/c1-30-18-11-15-13(10-14(18)23)20(24)26-22(25-15)28-8-6-27(7-9-28)21(29)19-12-31-16-4-2-3-5-17(16)32-19/h2-5,10-11,19H,6-9,12H2,1H3,(H2,24,25,26)
InChIKeyPHKRVNZECYYRNA-UHFFFAOYSA-N
XLogP2.36
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

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
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane
CID 143009855
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-6,7-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-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
[4-[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3-deuterio-2H-1,4-benzodioxin-3-yl)methanone
CID 59662829
[(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
(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]methanone
CID 59662845

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-6-chloro-7-methoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The IUPAC name of [4-(4-amino-6-chloro-7-methoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (CID 12920018) is [4-(4-amino-6-chloro-7-methoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.
What is the SMILES notation for [4-(4-amino-6-chloro-7-methoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The canonical SMILES for [4-(4-amino-6-chloro-7-methoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1Cl.
What is the InChIKey of [4-(4-amino-6-chloro-7-methoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The InChIKey is PHKRVNZECYYRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4/c1-30-18-11-15-13(10-14(18)23)20(24)26-22(25-15)28-8-6-27(7-9-28)21(29)19-12-31-16-4-2-3-5-17(16)32-19/h2-5,10-11,19H,6-9,12H2,1H3,(H2,24,25,26).
What are the key properties of [4-(4-amino-6-chloro-7-methoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
[4-(4-amino-6-chloro-7-methoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone has a molecular weight of 455.90 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-6-chloro-7-methoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 12920018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).