11-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C18H18BrN5O — CID 23764891

IUPAC11-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1CC1CC2CN(Cc2nc3ncccn3c2Br)C1
InChIInChI=1S/C18H18BrN5O/c19-17-14(21-18-20-5-2-6-23(17)18)11-22-8-12-7-13(10-22)15-3-1-4-16(25)24(15)9-12/h1-6,12-13H,7-11H2
InChIKeyJUQPIDVGDOZXHI-UHFFFAOYSA-N
MW400.28 g/mol
LogP2.27
Rot. Bonds2

About 11-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 23764891) has the molecular formula C18H18BrN5O and a molecular weight of 400.28 g/mol. Its IUPAC name is 11-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID23764891
Molecular FormulaC18H18BrN5O
Molecular Weight400.28 g/mol
Exact Mass399.07
IUPAC Name11-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1CC1CC2CN(Cc2nc3ncccn3c2Br)C1
InChIInChI=1S/C18H18BrN5O/c19-17-14(21-18-20-5-2-6-23(17)18)11-22-8-12-7-13(10-22)15-3-1-4-16(25)24(15)9-12/h1-6,12-13H,7-11H2
InChIKeyJUQPIDVGDOZXHI-UHFFFAOYSA-N
XLogP2.27
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 23764891) is 11-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1CC1CC2CN(Cc2nc3ncccn3c2Br)C1.
What is the InChIKey of 11-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is JUQPIDVGDOZXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O/c19-17-14(21-18-20-5-2-6-23(17)18)11-22-8-12-7-13(10-22)15-3-1-4-16(25)24(15)9-12/h1-6,12-13H,7-11H2.
What are the key properties of 11-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 400.28 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 23764891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).