4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one

C11H7BrClN3O4 — CID 114676504

IUPAC4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one
SMILESCc1cc(Br)cc([N+](=O)[O-])c1Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H7BrClN3O4/c1-5-2-6(12)3-7(16(18)19)9(5)20-11-8(13)10(17)14-4-15-11/h2-4H,1H3,(H,14,15,17)
InChIKeyBCBVMIPUURKCQD-UHFFFAOYSA-N
MW360.55 g/mol
LogP3.19
Rot. Bonds3

About 4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one

4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one (PubChem CID 114676504) has the molecular formula C11H7BrClN3O4 and a molecular weight of 360.55 g/mol. Its IUPAC name is 4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one
PubChem CID114676504
Molecular FormulaC11H7BrClN3O4
Molecular Weight360.55 g/mol
Exact Mass358.93
IUPAC Name4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one
SMILESCc1cc(Br)cc([N+](=O)[O-])c1Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H7BrClN3O4/c1-5-2-6(12)3-7(16(18)19)9(5)20-11-8(13)10(17)14-4-15-11/h2-4H,1H3,(H,14,15,17)
InChIKeyBCBVMIPUURKCQD-UHFFFAOYSA-N
XLogP3.19
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.19
H-Bond Donors ≤ 51
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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Related Compounds

5-bromo-4-(4-bromo-2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676506
5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676370
5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676542
2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile
CID 107059109
5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 107501326
4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine
CID 80878479
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloro-2,5-dimethylpyrimidine
CID 79842513
5-chloro-4-(5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676307
4-[4-(aminomethyl)-2,6-dimethylphenoxy]-5-chloro-1H-pyrimidin-6-one
CID 114585959
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine
CID 80738864
6-bromo-8-nitro-3H-quinazolin-4-one
CID 137317043
5-bromo-4-(4-chloro-2,6-dimethylphenoxy)-1H-pyrimidin-6-one
CID 114675941

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one (CID 114676504) is 4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one is Cc1cc(Br)cc([N+](=O)[O-])c1Oc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one?
The InChIKey is BCBVMIPUURKCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClN3O4/c1-5-2-6(12)3-7(16(18)19)9(5)20-11-8(13)10(17)14-4-15-11/h2-4H,1H3,(H,14,15,17).
What are the key properties of 4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one?
4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one has a molecular weight of 360.55 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 114676504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).