phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate

C21H21N3O4 — CID 167420187

IUPACphenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate
SMILESCOCc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Oc1ccccc1
InChIInChI=1S/C21H21N3O4/c1-20-11-21(12-20,13-27-20)17-9-24-8-15(16(10-26-2)22-19(24)23-17)18(25)28-14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3
InChIKeyHAWNRMARRDHISM-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.92
Rot. Bonds5

About phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate

phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 167420187) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namephenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate
PubChem CID167420187
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namephenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate
SMILESCOCc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Oc1ccccc1
InChIInChI=1S/C21H21N3O4/c1-20-11-21(12-20,13-27-20)17-9-24-8-15(16(10-26-2)22-19(24)23-17)18(25)28-14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3
InChIKeyHAWNRMARRDHISM-UHFFFAOYSA-N
XLogP2.92
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 7-cyclopropyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine-6-carboxylate
CID 175737272
phenyl 8-ethoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrazine-6-carboxylate
CID 155437092
phenyl 7-cyclopentyloxy-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)imidazo[1,2-a]pyridine-6-carboxylate
CID 167420174
N-[7-cyclopropyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidin-6-yl]-2-methoxypyridine-3-carboxamide
CID 154655502
6-(difluoromethyl)-N-[7-methoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidin-6-yl]pyridine-2-carboxamide
CID 154655651
N-[1-[(1S,2S)-2-ethylcyclopropyl]-2-oxo-3-pyridinyl]-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-propan-2-yloxyimidazo[1,2-a]pyrimidine-6-carboxamide
CID 164555109
2-[(1S,4R)-1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 163213824
8-(2,2-difluoroethoxy)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrazine-6-carboxylic acid
CID 167420127
N-[2-(difluoromethoxy)-3-pyridinyl]-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-propan-2-yloxyimidazo[1,2-a]pyridine-6-carboxamide
CID 155443924
7-propan-2-yloxy-2-(1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylic acid
CID 167420052
N-[8-chloro-7-ethoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 154655465
7-cyclobutyloxy-N-[1-[(1R,2S)-2-fluorocyclopropyl]-2-oxo-3-pyridinyl]-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyridine-6-carboxamide
CID 164555072

Frequently Asked Questions

What is the IUPAC name of phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate (CID 167420187) is phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate is COCc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is HAWNRMARRDHISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-20-11-21(12-20,13-27-20)17-9-24-8-15(16(10-26-2)22-19(24)23-17)18(25)28-14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3.
What are the key properties of phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate?
phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 7-(methoxymethyl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 167420187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).