[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(dithiolan-3-yl)methanone

C18H23N5O3S2 — CID 11430126

IUPAC[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(dithiolan-3-yl)methanone
SMILESCOc1cc2nc(N3CCN(C(=O)C4CCSS4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C18H23N5O3S2/c1-25-13-9-11-12(10-14(13)26-2)20-18(21-16(11)19)23-6-4-22(5-7-23)17(24)15-3-8-27-28-15/h9-10,15H,3-8H2,1-2H3,(H2,19,20,21)
InChIKeyPUSDBRIZNFZIFK-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.03
Rot. Bonds4

About [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(dithiolan-3-yl)methanone

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(dithiolan-3-yl)methanone (PubChem CID 11430126) has the molecular formula C18H23N5O3S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(dithiolan-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(dithiolan-3-yl)methanone
PubChem CID11430126
Molecular FormulaC18H23N5O3S2
Molecular Weight421.55 g/mol
Exact Mass421.12
IUPAC Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(dithiolan-3-yl)methanone
SMILESCOc1cc2nc(N3CCN(C(=O)C4CCSS4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C18H23N5O3S2/c1-25-13-9-11-12(10-14(13)26-2)20-18(21-16(11)19)23-6-4-22(5-7-23)17(24)15-3-8-27-28-15/h9-10,15H,3-8H2,1-2H3,(H2,19,20,21)
InChIKeyPUSDBRIZNFZIFK-UHFFFAOYSA-N
XLogP2.03
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(dithiolan-3-yl)methanone?
The IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(dithiolan-3-yl)methanone (CID 11430126) is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(dithiolan-3-yl)methanone.
What is the SMILES notation for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(dithiolan-3-yl)methanone?
The canonical SMILES for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(dithiolan-3-yl)methanone is COc1cc2nc(N3CCN(C(=O)C4CCSS4)CC3)nc(N)c2cc1OC.
What is the InChIKey of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(dithiolan-3-yl)methanone?
The InChIKey is PUSDBRIZNFZIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S2/c1-25-13-9-11-12(10-14(13)26-2)20-18(21-16(11)19)23-6-4-22(5-7-23)17(24)15-3-8-27-28-15/h9-10,15H,3-8H2,1-2H3,(H2,19,20,21).
What are the key properties of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(dithiolan-3-yl)methanone?
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(dithiolan-3-yl)methanone has a molecular weight of 421.55 g/mol, XLogP of 2.03, 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]-(dithiolan-3-yl)methanone is sourced from PubChem (CID 11430126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).