methyl 3-(hydroxymethyl)-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate

C16H16N4O5 — CID 70495353

IUPACmethyl 3-(hydroxymethyl)-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2ncc(CO)n2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O5/c1-9-13(15(22)25-2)14(10-4-3-5-11(6-10)20(23)24)19-12(8-21)7-17-16(19)18-9/h3-7,14,21H,8H2,1-2H3,(H,17,18)
InChIKeyMGLUOQOWIKMXJZ-UHFFFAOYSA-N
MW344.33 g/mol
LogP1.75
Rot. Bonds4

About methyl 3-(hydroxymethyl)-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate

methyl 3-(hydroxymethyl)-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 70495353) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is methyl 3-(hydroxymethyl)-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(hydroxymethyl)-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate
PubChem CID70495353
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Namemethyl 3-(hydroxymethyl)-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2ncc(CO)n2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O5/c1-9-13(15(22)25-2)14(10-4-3-5-11(6-10)20(23)24)19-12(8-21)7-17-16(19)18-9/h3-7,14,21H,8H2,1-2H3,(H,17,18)
InChIKeyMGLUOQOWIKMXJZ-UHFFFAOYSA-N
XLogP1.75
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

methyl 3-[3-(diethylamino)propyl]-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate
CID 70493892
ethyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790846
2-methoxyethyl (7S)-2,5-dimethyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135554692
5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 134852691
propan-2-yl (7S)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 733032
propan-2-yl 2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4061621
3-O-methyl 5-O-propan-2-yl 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11728858
ethyl (7R)-2-ethylsulfanyl-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136806758
methyl (4S)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 772402
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138

Frequently Asked Questions

What is the IUPAC name of methyl 3-(hydroxymethyl)-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 3-(hydroxymethyl)-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate (CID 70495353) is methyl 3-(hydroxymethyl)-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 3-(hydroxymethyl)-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 3-(hydroxymethyl)-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2ncc(CO)n2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(hydroxymethyl)-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is MGLUOQOWIKMXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5/c1-9-13(15(22)25-2)14(10-4-3-5-11(6-10)20(23)24)19-12(8-21)7-17-16(19)18-9/h3-7,14,21H,8H2,1-2H3,(H,17,18).
What are the key properties of methyl 3-(hydroxymethyl)-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate?
methyl 3-(hydroxymethyl)-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 344.33 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hydroxymethyl)-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 70495353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).