2-[(2,5-dimethylphenyl)methylsulfanyl]-6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]quinazolin-4-imine

C27H29N3O3S — CID 1482680

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]-6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]quinazolin-4-imine
SMILES[H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2cc(C)ccc2C)n1Cc1ccc(OC)cc1
InChIInChI=1S/C27H29N3O3S/c1-17-6-7-18(2)20(12-17)16-34-27-29-23-14-25(33-5)24(32-4)13-22(23)26(28)30(27)15-19-8-10-21(31-3)11-9-19/h6-14,28H,15-16H2,1-5H3/b28-26-
InChIKeyMJUUNVIXFDMFRG-SGEDCAFJSA-N
MW475.61 g/mol
LogP5.50
Rot. Bonds8

About 2-[(2,5-dimethylphenyl)methylsulfanyl]-6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]quinazolin-4-imine

2-[(2,5-dimethylphenyl)methylsulfanyl]-6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]quinazolin-4-imine (PubChem CID 1482680) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]-6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]quinazolin-4-imine.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]-6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]quinazolin-4-imine
PubChem CID1482680
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]-6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]quinazolin-4-imine
SMILES[H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2cc(C)ccc2C)n1Cc1ccc(OC)cc1
InChIInChI=1S/C27H29N3O3S/c1-17-6-7-18(2)20(12-17)16-34-27-29-23-14-25(33-5)24(32-4)13-22(23)26(28)30(27)15-19-8-10-21(31-3)11-9-19/h6-14,28H,15-16H2,1-5H3/b28-26-
InChIKeyMJUUNVIXFDMFRG-SGEDCAFJSA-N
XLogP5.50
TPSA69.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]quinazolin-4-imine?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]quinazolin-4-imine (CID 1482680) is 2-[(2,5-dimethylphenyl)methylsulfanyl]-6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]quinazolin-4-imine.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]-6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]quinazolin-4-imine?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]-6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]quinazolin-4-imine is [H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2cc(C)ccc2C)n1Cc1ccc(OC)cc1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]-6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]quinazolin-4-imine?
The InChIKey is MJUUNVIXFDMFRG-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-17-6-7-18(2)20(12-17)16-34-27-29-23-14-25(33-5)24(32-4)13-22(23)26(28)30(27)15-19-8-10-21(31-3)11-9-19/h6-14,28H,15-16H2,1-5H3/b28-26-.
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]-6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]quinazolin-4-imine?
2-[(2,5-dimethylphenyl)methylsulfanyl]-6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]quinazolin-4-imine has a molecular weight of 475.61 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]-6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]quinazolin-4-imine is sourced from PubChem (CID 1482680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).