5-(4-imidazol-1-ylbenzoyl)-4-(2-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one

C20H15N5O4 — CID 140893688

IUPAC5-(4-imidazol-1-ylbenzoyl)-4-(2-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESO=C1NC=C(C(=O)c2ccc(-n3ccnc3)cc2)C(c2ccccc2[N+](=O)[O-])N1
InChIInChI=1S/C20H15N5O4/c26-19(13-5-7-14(8-6-13)24-10-9-21-12-24)16-11-22-20(27)23-18(16)15-3-1-2-4-17(15)25(28)29/h1-12,18H,(H2,22,23,27)
InChIKeyBOUQNCAEHRPERN-UHFFFAOYSA-N
MW389.37 g/mol
LogP2.90
Rot. Bonds5

About 5-(4-imidazol-1-ylbenzoyl)-4-(2-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one

5-(4-imidazol-1-ylbenzoyl)-4-(2-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 140893688) has the molecular formula C20H15N5O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is 5-(4-imidazol-1-ylbenzoyl)-4-(2-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-(4-imidazol-1-ylbenzoyl)-4-(2-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID140893688
Molecular FormulaC20H15N5O4
Molecular Weight389.37 g/mol
Exact Mass389.11
IUPAC Name5-(4-imidazol-1-ylbenzoyl)-4-(2-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESO=C1NC=C(C(=O)c2ccc(-n3ccnc3)cc2)C(c2ccccc2[N+](=O)[O-])N1
InChIInChI=1S/C20H15N5O4/c26-19(13-5-7-14(8-6-13)24-10-9-21-12-24)16-11-22-20(27)23-18(16)15-3-1-2-4-17(15)25(28)29/h1-12,18H,(H2,22,23,27)
InChIKeyBOUQNCAEHRPERN-UHFFFAOYSA-N
XLogP2.90
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-(4-chlorophenyl)-5-(4-imidazol-1-ylbenzoyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 140893687
[4-(4-chlorophenyl)-2-methylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-imidazol-1-ylphenyl)methanone
CID 159930476
4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 5000431
N-(4-imidazol-1-ylphenyl)-2-(2-nitrophenoxy)acetamide
CID 37239311
4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453564
4-imidazol-1-yl-N-piperidin-4-ylbenzamide
CID 14664369
5-imidazol-1-yl-2-nitrobenzamide
CID 19709767
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 25352048
(3R)-3-[2-(4-imidazol-1-ylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 1487843
1-(4-imidazol-1-ylphenyl)-3-(5-nitrothiophen-2-yl)propan-1-one
CID 134815851
(E)-1-(4-imidazol-1-ylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19569734
[6-(4-imidazol-1-ylbenzoyl)cyclohex-3-en-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 11796495

Frequently Asked Questions

What is the IUPAC name of 5-(4-imidazol-1-ylbenzoyl)-4-(2-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-(4-imidazol-1-ylbenzoyl)-4-(2-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one (CID 140893688) is 5-(4-imidazol-1-ylbenzoyl)-4-(2-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-(4-imidazol-1-ylbenzoyl)-4-(2-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-(4-imidazol-1-ylbenzoyl)-4-(2-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one is O=C1NC=C(C(=O)c2ccc(-n3ccnc3)cc2)C(c2ccccc2[N+](=O)[O-])N1.
What is the InChIKey of 5-(4-imidazol-1-ylbenzoyl)-4-(2-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is BOUQNCAEHRPERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4/c26-19(13-5-7-14(8-6-13)24-10-9-21-12-24)16-11-22-20(27)23-18(16)15-3-1-2-4-17(15)25(28)29/h1-12,18H,(H2,22,23,27).
What are the key properties of 5-(4-imidazol-1-ylbenzoyl)-4-(2-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one?
5-(4-imidazol-1-ylbenzoyl)-4-(2-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 389.37 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-imidazol-1-ylbenzoyl)-4-(2-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 140893688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).