4-(bromomethyl)-6-(4-methoxyphenyl)-3-methyl-5-nitro-1,6-dihydropyrimidin-2-one

C13H14BrN3O4 — CID 139230095

IUPAC4-(bromomethyl)-6-(4-methoxyphenyl)-3-methyl-5-nitro-1,6-dihydropyrimidin-2-one
SMILESCOc1ccc(C2NC(=O)N(C)C(CBr)=C2[N+](=O)[O-])cc1
InChIInChI=1S/C13H14BrN3O4/c1-16-10(7-14)12(17(19)20)11(15-13(16)18)8-3-5-9(21-2)6-4-8/h3-6,11H,7H2,1-2H3,(H,15,18)
InChIKeyKEWHVLKPYOSBIV-UHFFFAOYSA-N
MW356.18 g/mol
LogP2.27
Rot. Bonds4

About 4-(bromomethyl)-6-(4-methoxyphenyl)-3-methyl-5-nitro-1,6-dihydropyrimidin-2-one

4-(bromomethyl)-6-(4-methoxyphenyl)-3-methyl-5-nitro-1,6-dihydropyrimidin-2-one (PubChem CID 139230095) has the molecular formula C13H14BrN3O4 and a molecular weight of 356.18 g/mol. Its IUPAC name is 4-(bromomethyl)-6-(4-methoxyphenyl)-3-methyl-5-nitro-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-6-(4-methoxyphenyl)-3-methyl-5-nitro-1,6-dihydropyrimidin-2-one
PubChem CID139230095
Molecular FormulaC13H14BrN3O4
Molecular Weight356.18 g/mol
Exact Mass355.02
IUPAC Name4-(bromomethyl)-6-(4-methoxyphenyl)-3-methyl-5-nitro-1,6-dihydropyrimidin-2-one
SMILESCOc1ccc(C2NC(=O)N(C)C(CBr)=C2[N+](=O)[O-])cc1
InChIInChI=1S/C13H14BrN3O4/c1-16-10(7-14)12(17(19)20)11(15-13(16)18)8-3-5-9(21-2)6-4-8/h3-6,11H,7H2,1-2H3,(H,15,18)
InChIKeyKEWHVLKPYOSBIV-UHFFFAOYSA-N
XLogP2.27
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 4-(bromomethyl)-6-(4-methoxyphenyl)-3-methyl-5-nitro-1,6-dihydropyrimidin-2-one?
The IUPAC name of 4-(bromomethyl)-6-(4-methoxyphenyl)-3-methyl-5-nitro-1,6-dihydropyrimidin-2-one (CID 139230095) is 4-(bromomethyl)-6-(4-methoxyphenyl)-3-methyl-5-nitro-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-6-(4-methoxyphenyl)-3-methyl-5-nitro-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 4-(bromomethyl)-6-(4-methoxyphenyl)-3-methyl-5-nitro-1,6-dihydropyrimidin-2-one is COc1ccc(C2NC(=O)N(C)C(CBr)=C2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(bromomethyl)-6-(4-methoxyphenyl)-3-methyl-5-nitro-1,6-dihydropyrimidin-2-one?
The InChIKey is KEWHVLKPYOSBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O4/c1-16-10(7-14)12(17(19)20)11(15-13(16)18)8-3-5-9(21-2)6-4-8/h3-6,11H,7H2,1-2H3,(H,15,18).
What are the key properties of 4-(bromomethyl)-6-(4-methoxyphenyl)-3-methyl-5-nitro-1,6-dihydropyrimidin-2-one?
4-(bromomethyl)-6-(4-methoxyphenyl)-3-methyl-5-nitro-1,6-dihydropyrimidin-2-one has a molecular weight of 356.18 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-6-(4-methoxyphenyl)-3-methyl-5-nitro-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 139230095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).