5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one

C12H10ClN3O4 — CID 114676370

IUPAC5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one
SMILESCc1cc(C)c(Oc2nc[nH]c(=O)c2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O4/c1-6-3-7(2)10(8(4-6)16(18)19)20-12-9(13)11(17)14-5-15-12/h3-5H,1-2H3,(H,14,15,17)
InChIKeyMTKGWHNTHOKOHZ-UHFFFAOYSA-N
MW295.68 g/mol
LogP2.74
Rot. Bonds3

About 5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one

5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one (PubChem CID 114676370) has the molecular formula C12H10ClN3O4 and a molecular weight of 295.68 g/mol. Its IUPAC name is 5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one
PubChem CID114676370
Molecular FormulaC12H10ClN3O4
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Name5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one
SMILESCc1cc(C)c(Oc2nc[nH]c(=O)c2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O4/c1-6-3-7(2)10(8(4-6)16(18)19)20-12-9(13)11(17)14-5-15-12/h3-5H,1-2H3,(H,14,15,17)
InChIKeyMTKGWHNTHOKOHZ-UHFFFAOYSA-N
XLogP2.74
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 52.74
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

4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one
CID 114676504
5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676542
5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 107501326
5-bromo-4-(4-bromo-2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676506
5-chloro-4-(5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676307
3,6-dichloro-5-(2,4-dimethyl-6-nitrophenoxy)-1,2,4-triazine
CID 81037916
5-chloro-4-(2-methoxy-5-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676324
5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid
CID 107077957
6-chloro-3-nitro-2-(2,4,6-trimethylphenoxy)pyridine
CID 176830724
5-chloro-4-(4-chloro-2-methylphenoxy)-1H-pyrimidin-6-one
CID 114676044
5-chloro-4-(2-chloro-4-methylphenoxy)-1H-pyrimidin-6-one
CID 114676397
5-(2,4-dimethyl-6-nitrophenoxy)pyrazin-2-amine
CID 80664421

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one (CID 114676370) is 5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one is Cc1cc(C)c(Oc2nc[nH]c(=O)c2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one?
The InChIKey is MTKGWHNTHOKOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4/c1-6-3-7(2)10(8(4-6)16(18)19)20-12-9(13)11(17)14-5-15-12/h3-5H,1-2H3,(H,14,15,17).
What are the key properties of 5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one?
5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one has a molecular weight of 295.68 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).