6-chloro-3-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one

C12H12ClN3O4 — CID 114585084

IUPAC6-chloro-3-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H12ClN3O4/c1-7(2)12-14-9(13)5-10(17)15(12)6-8-3-4-11(20-8)16(18)19/h3-5,7H,6H2,1-2H3
InChIKeyUGPMNOIRZSXTGK-UHFFFAOYSA-N
MW297.70 g/mol
LogP2.57
Rot. Bonds4

About 6-chloro-3-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one

6-chloro-3-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one (PubChem CID 114585084) has the molecular formula C12H12ClN3O4 and a molecular weight of 297.70 g/mol. Its IUPAC name is 6-chloro-3-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one
PubChem CID114585084
Molecular FormulaC12H12ClN3O4
Molecular Weight297.70 g/mol
Exact Mass297.05
IUPAC Name6-chloro-3-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H12ClN3O4/c1-7(2)12-14-9(13)5-10(17)15(12)6-8-3-4-11(20-8)16(18)19/h3-5,7H,6H2,1-2H3
InChIKeyUGPMNOIRZSXTGK-UHFFFAOYSA-N
XLogP2.57
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 52.57
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one (CID 114585084) is 6-chloro-3-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one is CC(C)c1nc(Cl)cc(=O)n1Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 6-chloro-3-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one?
The InChIKey is UGPMNOIRZSXTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4/c1-7(2)12-14-9(13)5-10(17)15(12)6-8-3-4-11(20-8)16(18)19/h3-5,7H,6H2,1-2H3.
What are the key properties of 6-chloro-3-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one?
6-chloro-3-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one has a molecular weight of 297.70 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 114585084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).