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

C19H25N5O3S2 — CID 11430491

IUPAC1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(dithiolan-3-yl)ethanone
SMILESCOc1cc2nc(N3CCN(C(=O)CC4CCSS4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C19H25N5O3S2/c1-26-15-10-13-14(11-16(15)27-2)21-19(22-18(13)20)24-6-4-23(5-7-24)17(25)9-12-3-8-28-29-12/h10-12H,3-9H2,1-2H3,(H2,20,21,22)
InChIKeyWLZJELZXDHZVLY-UHFFFAOYSA-N
MW435.58 g/mol
LogP2.42
Rot. Bonds5

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

1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(dithiolan-3-yl)ethanone (PubChem CID 11430491) has the molecular formula C19H25N5O3S2 and a molecular weight of 435.58 g/mol. Its IUPAC name is 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(dithiolan-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(dithiolan-3-yl)ethanone
PubChem CID11430491
Molecular FormulaC19H25N5O3S2
Molecular Weight435.58 g/mol
Exact Mass435.14
IUPAC Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(dithiolan-3-yl)ethanone
SMILESCOc1cc2nc(N3CCN(C(=O)CC4CCSS4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C19H25N5O3S2/c1-26-15-10-13-14(11-16(15)27-2)21-19(22-18(13)20)24-6-4-23(5-7-24)17(25)9-12-3-8-28-29-12/h10-12H,3-9H2,1-2H3,(H2,20,21,22)
InChIKeyWLZJELZXDHZVLY-UHFFFAOYSA-N
XLogP2.42
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 52.42
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 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(dithiolan-3-yl)ethanone?
The IUPAC name of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(dithiolan-3-yl)ethanone (CID 11430491) is 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(dithiolan-3-yl)ethanone.
What is the SMILES notation for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(dithiolan-3-yl)ethanone?
The canonical SMILES for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(dithiolan-3-yl)ethanone is COc1cc2nc(N3CCN(C(=O)CC4CCSS4)CC3)nc(N)c2cc1OC.
What is the InChIKey of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(dithiolan-3-yl)ethanone?
The InChIKey is WLZJELZXDHZVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S2/c1-26-15-10-13-14(11-16(15)27-2)21-19(22-18(13)20)24-6-4-23(5-7-24)17(25)9-12-3-8-28-29-12/h10-12H,3-9H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(dithiolan-3-yl)ethanone?
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(dithiolan-3-yl)ethanone has a molecular weight of 435.58 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(dithiolan-3-yl)ethanone is sourced from PubChem (CID 11430491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).