2-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyltetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride

C19H28ClN7O4S — CID 171349370

IUPAC2-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyltetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
SMILESCOCCOc1cc2ncnc(Sc3nnnn3CCN(C)C)c2cc1OCCOC.Cl
InChIInChI=1S/C19H27N7O4S.ClH/c1-25(2)5-6-26-19(22-23-24-26)31-18-14-11-16(29-9-7-27-3)17(30-10-8-28-4)12-15(14)20-13-21-18;/h11-13H,5-10H2,1-4H3;1H
InChIKeyXKSISNBUKFCUSB-UHFFFAOYSA-N
MW486.00 g/mol
LogP1.80
Rot. Bonds13

About 2-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyltetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride

2-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyltetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride (PubChem CID 171349370) has the molecular formula C19H28ClN7O4S and a molecular weight of 486.00 g/mol. Its IUPAC name is 2-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyltetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyltetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
PubChem CID171349370
Molecular FormulaC19H28ClN7O4S
Molecular Weight486.00 g/mol
Exact Mass485.16
IUPAC Name2-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyltetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
SMILESCOCCOc1cc2ncnc(Sc3nnnn3CCN(C)C)c2cc1OCCOC.Cl
InChIInChI=1S/C19H27N7O4S.ClH/c1-25(2)5-6-26-19(22-23-24-26)31-18-14-11-16(29-9-7-27-3)17(30-10-8-28-4)12-15(14)20-13-21-18;/h11-13H,5-10H2,1-4H3;1H
InChIKeyXKSISNBUKFCUSB-UHFFFAOYSA-N
XLogP1.80
TPSA109.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.00
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyltetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 2-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyltetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride (CID 171349370) is 2-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyltetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 2-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyltetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyltetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride is COCCOc1cc2ncnc(Sc3nnnn3CCN(C)C)c2cc1OCCOC.Cl.
What is the InChIKey of 2-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyltetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?
The InChIKey is XKSISNBUKFCUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O4S.ClH/c1-25(2)5-6-26-19(22-23-24-26)31-18-14-11-16(29-9-7-27-3)17(30-10-8-28-4)12-15(14)20-13-21-18;/h11-13H,5-10H2,1-4H3;1H.
What are the key properties of 2-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyltetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?
2-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyltetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride has a molecular weight of 486.00 g/mol, XLogP of 1.80, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyltetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 171349370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).