ethyl 5-(2-diethoxyphosphanylethenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-2-carboxylate

C15H24N3O4P — CID 173358268

IUPACethyl 5-(2-diethoxyphosphanylethenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cn2c(n1)NCCC2C=CP(OCC)OCC
InChIInChI=1S/C15H24N3O4P/c1-4-20-14(19)13-11-18-12(7-9-16-15(18)17-13)8-10-23(21-5-2)22-6-3/h8,10-12H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyFLHOYXMJABXSQR-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.32
Rot. Bonds8

About ethyl 5-(2-diethoxyphosphanylethenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-2-carboxylate

ethyl 5-(2-diethoxyphosphanylethenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-2-carboxylate (PubChem CID 173358268) has the molecular formula C15H24N3O4P and a molecular weight of 341.35 g/mol. Its IUPAC name is ethyl 5-(2-diethoxyphosphanylethenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-diethoxyphosphanylethenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-2-carboxylate
PubChem CID173358268
Molecular FormulaC15H24N3O4P
Molecular Weight341.35 g/mol
Exact Mass341.15
IUPAC Nameethyl 5-(2-diethoxyphosphanylethenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cn2c(n1)NCCC2C=CP(OCC)OCC
InChIInChI=1S/C15H24N3O4P/c1-4-20-14(19)13-11-18-12(7-9-16-15(18)17-13)8-10-23(21-5-2)22-6-3/h8,10-12H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyFLHOYXMJABXSQR-UHFFFAOYSA-N
XLogP3.32
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-diethoxyphosphanylethenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-(2-diethoxyphosphanylethenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-2-carboxylate (CID 173358268) is ethyl 5-(2-diethoxyphosphanylethenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-diethoxyphosphanylethenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-(2-diethoxyphosphanylethenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-2-carboxylate is CCOC(=O)c1cn2c(n1)NCCC2C=CP(OCC)OCC.
What is the InChIKey of ethyl 5-(2-diethoxyphosphanylethenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-2-carboxylate?
The InChIKey is FLHOYXMJABXSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N3O4P/c1-4-20-14(19)13-11-18-12(7-9-16-15(18)17-13)8-10-23(21-5-2)22-6-3/h8,10-12H,4-7,9H2,1-3H3,(H,16,17).
What are the key properties of ethyl 5-(2-diethoxyphosphanylethenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-2-carboxylate?
ethyl 5-(2-diethoxyphosphanylethenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-2-carboxylate has a molecular weight of 341.35 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-diethoxyphosphanylethenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 173358268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).