oxolan-2-ylmethyl 8-carbamoyl-2-methyl-4-(2-nitrophenyl)-1,4-dihydroimidazo[1,5-a]pyrimidine-3-carboxylate

C20H21N5O6 — CID 5064357

IUPACoxolan-2-ylmethyl 8-carbamoyl-2-methyl-4-(2-nitrophenyl)-1,4-dihydroimidazo[1,5-a]pyrimidine-3-carboxylate
SMILESCC1=C(C(=O)OCC2CCCO2)C(c2ccccc2[N+](=O)[O-])n2cnc(C(N)=O)c2N1
InChIInChI=1S/C20H21N5O6/c1-11-15(20(27)31-9-12-5-4-8-30-12)17(13-6-2-3-7-14(13)25(28)29)24-10-22-16(18(21)26)19(24)23-11/h2-3,6-7,10,12,17,23H,4-5,8-9H2,1H3,(H2,21,26)
InChIKeyZGXJQYYNKIWLEG-UHFFFAOYSA-N
MW427.42 g/mol
LogP1.90
Rot. Bonds6

About oxolan-2-ylmethyl 8-carbamoyl-2-methyl-4-(2-nitrophenyl)-1,4-dihydroimidazo[1,5-a]pyrimidine-3-carboxylate

oxolan-2-ylmethyl 8-carbamoyl-2-methyl-4-(2-nitrophenyl)-1,4-dihydroimidazo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 5064357) has the molecular formula C20H21N5O6 and a molecular weight of 427.42 g/mol. Its IUPAC name is oxolan-2-ylmethyl 8-carbamoyl-2-methyl-4-(2-nitrophenyl)-1,4-dihydroimidazo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 8-carbamoyl-2-methyl-4-(2-nitrophenyl)-1,4-dihydroimidazo[1,5-a]pyrimidine-3-carboxylate
PubChem CID5064357
Molecular FormulaC20H21N5O6
Molecular Weight427.42 g/mol
Exact Mass427.15
IUPAC Nameoxolan-2-ylmethyl 8-carbamoyl-2-methyl-4-(2-nitrophenyl)-1,4-dihydroimidazo[1,5-a]pyrimidine-3-carboxylate
SMILESCC1=C(C(=O)OCC2CCCO2)C(c2ccccc2[N+](=O)[O-])n2cnc(C(N)=O)c2N1
InChIInChI=1S/C20H21N5O6/c1-11-15(20(27)31-9-12-5-4-8-30-12)17(13-6-2-3-7-14(13)25(28)29)24-10-22-16(18(21)26)19(24)23-11/h2-3,6-7,10,12,17,23H,4-5,8-9H2,1H3,(H2,21,26)
InChIKeyZGXJQYYNKIWLEG-UHFFFAOYSA-N
XLogP1.90
TPSA151.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 8-carbamoyl-2-methyl-4-(2-nitrophenyl)-1,4-dihydroimidazo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 8-carbamoyl-2-methyl-4-(2-nitrophenyl)-1,4-dihydroimidazo[1,5-a]pyrimidine-3-carboxylate (CID 5064357) is oxolan-2-ylmethyl 8-carbamoyl-2-methyl-4-(2-nitrophenyl)-1,4-dihydroimidazo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 8-carbamoyl-2-methyl-4-(2-nitrophenyl)-1,4-dihydroimidazo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 8-carbamoyl-2-methyl-4-(2-nitrophenyl)-1,4-dihydroimidazo[1,5-a]pyrimidine-3-carboxylate is CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2[N+](=O)[O-])n2cnc(C(N)=O)c2N1.
What is the InChIKey of oxolan-2-ylmethyl 8-carbamoyl-2-methyl-4-(2-nitrophenyl)-1,4-dihydroimidazo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is ZGXJQYYNKIWLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O6/c1-11-15(20(27)31-9-12-5-4-8-30-12)17(13-6-2-3-7-14(13)25(28)29)24-10-22-16(18(21)26)19(24)23-11/h2-3,6-7,10,12,17,23H,4-5,8-9H2,1H3,(H2,21,26).
What are the key properties of oxolan-2-ylmethyl 8-carbamoyl-2-methyl-4-(2-nitrophenyl)-1,4-dihydroimidazo[1,5-a]pyrimidine-3-carboxylate?
oxolan-2-ylmethyl 8-carbamoyl-2-methyl-4-(2-nitrophenyl)-1,4-dihydroimidazo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 427.42 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 8-carbamoyl-2-methyl-4-(2-nitrophenyl)-1,4-dihydroimidazo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 5064357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).