4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one

C25H22BrN5O3 — CID 118058590

IUPAC4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one
SMILESCc1cc2n(Cc3nc(OCC4CCOC4)c4cc(Br)ccc4n3)c(=O)c3ccccc3n2n1
InChIInChI=1S/C25H22BrN5O3/c1-15-10-23-30(25(32)18-4-2-3-5-21(18)31(23)29-15)12-22-27-20-7-6-17(26)11-19(20)24(28-22)34-14-16-8-9-33-13-16/h2-7,10-11,16H,8-9,12-14H2,1H3
InChIKeyJULBGVMNYJOKRP-UHFFFAOYSA-N
MW520.39 g/mol
LogP4.13
Rot. Bonds5

About 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one

4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one (PubChem CID 118058590) has the molecular formula C25H22BrN5O3 and a molecular weight of 520.39 g/mol. Its IUPAC name is 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one.

Molecular Properties

Compound Name4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one
PubChem CID118058590
Molecular FormulaC25H22BrN5O3
Molecular Weight520.39 g/mol
Exact Mass519.09
IUPAC Name4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one
SMILESCc1cc2n(Cc3nc(OCC4CCOC4)c4cc(Br)ccc4n3)c(=O)c3ccccc3n2n1
InChIInChI=1S/C25H22BrN5O3/c1-15-10-23-30(25(32)18-4-2-3-5-21(18)31(23)29-15)12-22-27-20-7-6-17(26)11-19(20)24(28-22)34-14-16-8-9-33-13-16/h2-7,10-11,16H,8-9,12-14H2,1H3
InChIKeyJULBGVMNYJOKRP-UHFFFAOYSA-N
XLogP4.13
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one?
The IUPAC name of 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one (CID 118058590) is 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one.
What is the SMILES notation for 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one?
The canonical SMILES for 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one is Cc1cc2n(Cc3nc(OCC4CCOC4)c4cc(Br)ccc4n3)c(=O)c3ccccc3n2n1.
What is the InChIKey of 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one?
The InChIKey is JULBGVMNYJOKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5O3/c1-15-10-23-30(25(32)18-4-2-3-5-21(18)31(23)29-15)12-22-27-20-7-6-17(26)11-19(20)24(28-22)34-14-16-8-9-33-13-16/h2-7,10-11,16H,8-9,12-14H2,1H3.
What are the key properties of 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one?
4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one has a molecular weight of 520.39 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one is sourced from PubChem (CID 118058590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).