3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)-2-(2-nitrophenyl)pyrimidin-4-one

C23H24FN3O3 — CID 11553297

IUPAC3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)-2-(2-nitrophenyl)pyrimidin-4-one
SMILESCc1nc(-c2ccccc2[N+](=O)[O-])n(CCc2cccc(F)c2)c(=O)c1CC(C)C
InChIInChI=1S/C23H24FN3O3/c1-15(2)13-20-16(3)25-22(19-9-4-5-10-21(19)27(29)30)26(23(20)28)12-11-17-7-6-8-18(24)14-17/h4-10,14-15H,11-13H2,1-3H3
InChIKeyWBELSASZJYIMDX-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.71
Rot. Bonds7

About 3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)-2-(2-nitrophenyl)pyrimidin-4-one

3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)-2-(2-nitrophenyl)pyrimidin-4-one (PubChem CID 11553297) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)-2-(2-nitrophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)-2-(2-nitrophenyl)pyrimidin-4-one
PubChem CID11553297
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)-2-(2-nitrophenyl)pyrimidin-4-one
SMILESCc1nc(-c2ccccc2[N+](=O)[O-])n(CCc2cccc(F)c2)c(=O)c1CC(C)C
InChIInChI=1S/C23H24FN3O3/c1-15(2)13-20-16(3)25-22(19-9-4-5-10-21(19)27(29)30)26(23(20)28)12-11-17-7-6-8-18(24)14-17/h4-10,14-15H,11-13H2,1-3H3
InChIKeyWBELSASZJYIMDX-UHFFFAOYSA-N
XLogP4.71
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)-2-(2-nitrophenyl)pyrimidin-4-one?
The IUPAC name of 3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)-2-(2-nitrophenyl)pyrimidin-4-one (CID 11553297) is 3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)-2-(2-nitrophenyl)pyrimidin-4-one.
What is the SMILES notation for 3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)-2-(2-nitrophenyl)pyrimidin-4-one?
The canonical SMILES for 3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)-2-(2-nitrophenyl)pyrimidin-4-one is Cc1nc(-c2ccccc2[N+](=O)[O-])n(CCc2cccc(F)c2)c(=O)c1CC(C)C.
What is the InChIKey of 3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)-2-(2-nitrophenyl)pyrimidin-4-one?
The InChIKey is WBELSASZJYIMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-15(2)13-20-16(3)25-22(19-9-4-5-10-21(19)27(29)30)26(23(20)28)12-11-17-7-6-8-18(24)14-17/h4-10,14-15H,11-13H2,1-3H3.
What are the key properties of 3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)-2-(2-nitrophenyl)pyrimidin-4-one?
3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)-2-(2-nitrophenyl)pyrimidin-4-one has a molecular weight of 409.46 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)-2-(2-nitrophenyl)pyrimidin-4-one is sourced from PubChem (CID 11553297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).