(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2,6-dimethyl-8,9-dihydro-6H-[1,3]oxazolo[4,5-f]isoquinolin-7-yl)methanone

C19H16BrN5O2 — CID 58416334

IUPAC(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2,6-dimethyl-8,9-dihydro-6H-[1,3]oxazolo[4,5-f]isoquinolin-7-yl)methanone
SMILESCc1nc2c3c(ccc2o1)C(C)N(C(=O)c1cc2ncc(Br)cn2n1)CC3
InChIInChI=1S/C19H16BrN5O2/c1-10-13-3-4-16-18(22-11(2)27-16)14(13)5-6-24(10)19(26)15-7-17-21-8-12(20)9-25(17)23-15/h3-4,7-10H,5-6H2,1-2H3
InChIKeyCQVNNCLUPBWTRL-UHFFFAOYSA-N
MW426.27 g/mol
LogP3.70
Rot. Bonds1

About (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2,6-dimethyl-8,9-dihydro-6H-[1,3]oxazolo[4,5-f]isoquinolin-7-yl)methanone

(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2,6-dimethyl-8,9-dihydro-6H-[1,3]oxazolo[4,5-f]isoquinolin-7-yl)methanone (PubChem CID 58416334) has the molecular formula C19H16BrN5O2 and a molecular weight of 426.27 g/mol. Its IUPAC name is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2,6-dimethyl-8,9-dihydro-6H-[1,3]oxazolo[4,5-f]isoquinolin-7-yl)methanone.

Molecular Properties

Compound Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2,6-dimethyl-8,9-dihydro-6H-[1,3]oxazolo[4,5-f]isoquinolin-7-yl)methanone
PubChem CID58416334
Molecular FormulaC19H16BrN5O2
Molecular Weight426.27 g/mol
Exact Mass425.05
IUPAC Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2,6-dimethyl-8,9-dihydro-6H-[1,3]oxazolo[4,5-f]isoquinolin-7-yl)methanone
SMILESCc1nc2c3c(ccc2o1)C(C)N(C(=O)c1cc2ncc(Br)cn2n1)CC3
InChIInChI=1S/C19H16BrN5O2/c1-10-13-3-4-16-18(22-11(2)27-16)14(13)5-6-24(10)19(26)15-7-17-21-8-12(20)9-25(17)23-15/h3-4,7-10H,5-6H2,1-2H3
InChIKeyCQVNNCLUPBWTRL-UHFFFAOYSA-N
XLogP3.70
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2,6-dimethyl-8,9-dihydro-6H-[1,3]oxazolo[4,5-f]isoquinolin-7-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2,6-dimethyl-8,9-dihydro-6H-[1,3]oxazolo[4,5-f]isoquinolin-7-yl)methanone?
The IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2,6-dimethyl-8,9-dihydro-6H-[1,3]oxazolo[4,5-f]isoquinolin-7-yl)methanone (CID 58416334) is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2,6-dimethyl-8,9-dihydro-6H-[1,3]oxazolo[4,5-f]isoquinolin-7-yl)methanone.
What is the SMILES notation for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2,6-dimethyl-8,9-dihydro-6H-[1,3]oxazolo[4,5-f]isoquinolin-7-yl)methanone?
The canonical SMILES for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2,6-dimethyl-8,9-dihydro-6H-[1,3]oxazolo[4,5-f]isoquinolin-7-yl)methanone is Cc1nc2c3c(ccc2o1)C(C)N(C(=O)c1cc2ncc(Br)cn2n1)CC3.
What is the InChIKey of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2,6-dimethyl-8,9-dihydro-6H-[1,3]oxazolo[4,5-f]isoquinolin-7-yl)methanone?
The InChIKey is CQVNNCLUPBWTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O2/c1-10-13-3-4-16-18(22-11(2)27-16)14(13)5-6-24(10)19(26)15-7-17-21-8-12(20)9-25(17)23-15/h3-4,7-10H,5-6H2,1-2H3.
What are the key properties of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2,6-dimethyl-8,9-dihydro-6H-[1,3]oxazolo[4,5-f]isoquinolin-7-yl)methanone?
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2,6-dimethyl-8,9-dihydro-6H-[1,3]oxazolo[4,5-f]isoquinolin-7-yl)methanone has a molecular weight of 426.27 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2,6-dimethyl-8,9-dihydro-6H-[1,3]oxazolo[4,5-f]isoquinolin-7-yl)methanone is sourced from PubChem (CID 58416334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).