methyl 3-imidazo[1,2-a]pyrimidin-2-ylazulene-1-carboxylate

C18H13N3O2 — CID 12025079

IUPACmethyl 3-imidazo[1,2-a]pyrimidin-2-ylazulene-1-carboxylate
SMILESCOC(=O)c1cc(-c2cn3cccnc3n2)c2cccccc1-2
InChIInChI=1S/C18H13N3O2/c1-23-17(22)15-10-14(12-6-3-2-4-7-13(12)15)16-11-21-9-5-8-19-18(21)20-16/h2-11H,1H3
InChIKeyKEDJQFVSRMCDAR-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.29
Rot. Bonds2

About methyl 3-imidazo[1,2-a]pyrimidin-2-ylazulene-1-carboxylate

methyl 3-imidazo[1,2-a]pyrimidin-2-ylazulene-1-carboxylate (PubChem CID 12025079) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 3-imidazo[1,2-a]pyrimidin-2-ylazulene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-imidazo[1,2-a]pyrimidin-2-ylazulene-1-carboxylate
PubChem CID12025079
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Namemethyl 3-imidazo[1,2-a]pyrimidin-2-ylazulene-1-carboxylate
SMILESCOC(=O)c1cc(-c2cn3cccnc3n2)c2cccccc1-2
InChIInChI=1S/C18H13N3O2/c1-23-17(22)15-10-14(12-6-3-2-4-7-13(12)15)16-11-21-9-5-8-19-18(21)20-16/h2-11H,1H3
InChIKeyKEDJQFVSRMCDAR-UHFFFAOYSA-N
XLogP3.29
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-imidazo[1,2-a]pyrimidin-2-ylazulene-1-carboxylate?
The IUPAC name of methyl 3-imidazo[1,2-a]pyrimidin-2-ylazulene-1-carboxylate (CID 12025079) is methyl 3-imidazo[1,2-a]pyrimidin-2-ylazulene-1-carboxylate.
What is the SMILES notation for methyl 3-imidazo[1,2-a]pyrimidin-2-ylazulene-1-carboxylate?
The canonical SMILES for methyl 3-imidazo[1,2-a]pyrimidin-2-ylazulene-1-carboxylate is COC(=O)c1cc(-c2cn3cccnc3n2)c2cccccc1-2.
What is the InChIKey of methyl 3-imidazo[1,2-a]pyrimidin-2-ylazulene-1-carboxylate?
The InChIKey is KEDJQFVSRMCDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-23-17(22)15-10-14(12-6-3-2-4-7-13(12)15)16-11-21-9-5-8-19-18(21)20-16/h2-11H,1H3.
What are the key properties of methyl 3-imidazo[1,2-a]pyrimidin-2-ylazulene-1-carboxylate?
methyl 3-imidazo[1,2-a]pyrimidin-2-ylazulene-1-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-imidazo[1,2-a]pyrimidin-2-ylazulene-1-carboxylate is sourced from PubChem (CID 12025079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).