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

C26H25N5O3 — CID 118058595

IUPAC2-methyl-4-[[6-methyl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one
SMILESCc1ccc2nc(Cn3c(=O)c4ccccc4n4nc(C)cc34)nc(OCC3CCOC3)c2c1
InChIInChI=1S/C26H25N5O3/c1-16-7-8-21-20(11-16)25(34-15-18-9-10-33-14-18)28-23(27-21)13-30-24-12-17(2)29-31(24)22-6-4-3-5-19(22)26(30)32/h3-8,11-12,18H,9-10,13-15H2,1-2H3
InChIKeyRKMFBUYYCKTCDT-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.67
Rot. Bonds5

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

2-methyl-4-[[6-methyl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one (PubChem CID 118058595) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-methyl-4-[[6-methyl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one.

Molecular Properties

Compound Name2-methyl-4-[[6-methyl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one
PubChem CID118058595
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name2-methyl-4-[[6-methyl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one
SMILESCc1ccc2nc(Cn3c(=O)c4ccccc4n4nc(C)cc34)nc(OCC3CCOC3)c2c1
InChIInChI=1S/C26H25N5O3/c1-16-7-8-21-20(11-16)25(34-15-18-9-10-33-14-18)28-23(27-21)13-30-24-12-17(2)29-31(24)22-6-4-3-5-19(22)26(30)32/h3-8,11-12,18H,9-10,13-15H2,1-2H3
InChIKeyRKMFBUYYCKTCDT-UHFFFAOYSA-N
XLogP3.67
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[6-methyl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one?
The IUPAC name of 2-methyl-4-[[6-methyl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one (CID 118058595) is 2-methyl-4-[[6-methyl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one.
What is the SMILES notation for 2-methyl-4-[[6-methyl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one?
The canonical SMILES for 2-methyl-4-[[6-methyl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one is Cc1ccc2nc(Cn3c(=O)c4ccccc4n4nc(C)cc34)nc(OCC3CCOC3)c2c1.
What is the InChIKey of 2-methyl-4-[[6-methyl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one?
The InChIKey is RKMFBUYYCKTCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-16-7-8-21-20(11-16)25(34-15-18-9-10-33-14-18)28-23(27-21)13-30-24-12-17(2)29-31(24)22-6-4-3-5-19(22)26(30)32/h3-8,11-12,18H,9-10,13-15H2,1-2H3.
What are the key properties of 2-methyl-4-[[6-methyl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one?
2-methyl-4-[[6-methyl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one has a molecular weight of 455.52 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[6-methyl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one is sourced from PubChem (CID 118058595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).