6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine

C21H23N3O4S — CID 1482686

IUPAC6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine
SMILES[H]/N=c1/c2cc(OC)c(OC)cc2nc(SC[C@H]2CO2)n1Cc1ccc(OC)cc1
InChIInChI=1S/C21H23N3O4S/c1-25-14-6-4-13(5-7-14)10-24-20(22)16-8-18(26-2)19(27-3)9-17(16)23-21(24)29-12-15-11-28-15/h4-9,15,22H,10-12H2,1-3H3/b22-20-/t15-/m1/s1
InChIKeyMNIGGLRMRSFAHO-BQHWHHKNSA-N
MW413.50 g/mol
LogP3.08
Rot. Bonds8

About 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine

6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine (PubChem CID 1482686) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine.

Molecular Properties

Compound Name6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine
PubChem CID1482686
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine
SMILES[H]/N=c1/c2cc(OC)c(OC)cc2nc(SC[C@H]2CO2)n1Cc1ccc(OC)cc1
InChIInChI=1S/C21H23N3O4S/c1-25-14-6-4-13(5-7-14)10-24-20(22)16-8-18(26-2)19(27-3)9-17(16)23-21(24)29-12-15-11-28-15/h4-9,15,22H,10-12H2,1-3H3/b22-20-/t15-/m1/s1
InChIKeyMNIGGLRMRSFAHO-BQHWHHKNSA-N
XLogP3.08
TPSA81.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine?
The IUPAC name of 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine (CID 1482686) is 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine.
What is the SMILES notation for 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine?
The canonical SMILES for 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine is [H]/N=c1/c2cc(OC)c(OC)cc2nc(SC[C@H]2CO2)n1Cc1ccc(OC)cc1.
What is the InChIKey of 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine?
The InChIKey is MNIGGLRMRSFAHO-BQHWHHKNSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-25-14-6-4-13(5-7-14)10-24-20(22)16-8-18(26-2)19(27-3)9-17(16)23-21(24)29-12-15-11-28-15/h4-9,15,22H,10-12H2,1-3H3/b22-20-/t15-/m1/s1.
What are the key properties of 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine?
6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine has a molecular weight of 413.50 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine is sourced from PubChem (CID 1482686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).