8-butyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one

C27H36N4O6S — CID 135965965

IUPAC8-butyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
SMILESCCCCc1c(OC)cc(OC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIInChI=1S/C27H36N4O6S/c1-6-8-9-19-22(35-4)17-23(36-5)24-25(19)28-26(29-27(24)32)20-16-18(10-11-21(20)37-7-2)38(33,34)31-14-12-30(3)13-15-31/h10-11,16-17H,6-9,12-15H2,1-5H3,(H,28,29,32)
InChIKeySPFMCCGDSGOJMP-UHFFFAOYSA-N
MW544.67 g/mol
LogP3.28
Rot. Bonds10

About 8-butyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one

8-butyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135965965) has the molecular formula C27H36N4O6S and a molecular weight of 544.67 g/mol. Its IUPAC name is 8-butyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-butyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135965965
Molecular FormulaC27H36N4O6S
Molecular Weight544.67 g/mol
Exact Mass544.24
IUPAC Name8-butyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
SMILESCCCCc1c(OC)cc(OC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIInChI=1S/C27H36N4O6S/c1-6-8-9-19-22(35-4)17-23(36-5)24-25(19)28-26(29-27(24)32)20-16-18(10-11-21(20)37-7-2)38(33,34)31-14-12-30(3)13-15-31/h10-11,16-17H,6-9,12-15H2,1-5H3,(H,28,29,32)
InChIKeySPFMCCGDSGOJMP-UHFFFAOYSA-N
XLogP3.28
TPSA114.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.67
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 8-butyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one (CID 135965965) is 8-butyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 8-butyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 8-butyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one is CCCCc1c(OC)cc(OC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.
What is the InChIKey of 8-butyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is SPFMCCGDSGOJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6S/c1-6-8-9-19-22(35-4)17-23(36-5)24-25(19)28-26(29-27(24)32)20-16-18(10-11-21(20)37-7-2)38(33,34)31-14-12-30(3)13-15-31/h10-11,16-17H,6-9,12-15H2,1-5H3,(H,28,29,32).
What are the key properties of 8-butyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
8-butyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 544.67 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135965965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).