1-(4,6-dimethoxy-5-nitropyrimidin-2-yl)propan-2-one

C9H11N3O5 — CID 1422983

IUPAC1-(4,6-dimethoxy-5-nitropyrimidin-2-yl)propan-2-one
SMILESCOc1nc(CC(C)=O)nc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O5/c1-5(13)4-6-10-8(16-2)7(12(14)15)9(11-6)17-3/h4H2,1-3H3
InChIKeyPPNKLVXLKPRYIR-UHFFFAOYSA-N
MW241.20 g/mol
LogP0.53
Rot. Bonds5

About 1-(4,6-dimethoxy-5-nitropyrimidin-2-yl)propan-2-one

1-(4,6-dimethoxy-5-nitropyrimidin-2-yl)propan-2-one (PubChem CID 1422983) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is 1-(4,6-dimethoxy-5-nitropyrimidin-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(4,6-dimethoxy-5-nitropyrimidin-2-yl)propan-2-one
PubChem CID1422983
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name1-(4,6-dimethoxy-5-nitropyrimidin-2-yl)propan-2-one
SMILESCOc1nc(CC(C)=O)nc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O5/c1-5(13)4-6-10-8(16-2)7(12(14)15)9(11-6)17-3/h4H2,1-3H3
InChIKeyPPNKLVXLKPRYIR-UHFFFAOYSA-N
XLogP0.53
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-ethyl-6-methoxy-5-nitropyrimidin-4-amine
CID 82454741
6-methoxy-N-(2-methoxyethyl)-2-(methoxymethyl)-5-nitropyrimidin-4-amine
CID 82457018
2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)acetic acid
CID 83881103
ethyl 3-aminopropanoate;ethyl 3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanoate;hydrochloride
CID 69117566
1-(5-nitropyrimidin-2-yl)propan-2-one
CID 63198896
N-ethyl-6-methoxy-2-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 82458138
6-methoxy-2-methyl-5-nitropyrimidin-4-amine
CID 82454704
2-chloro-4-methoxy-6-methyl-5-nitropyrimidine;ethane
CID 142192170
3-[(5-amino-4,6-dimethoxypyrimidin-2-yl)amino]propanenitrile;3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanenitrile
CID 69144355
N-cyclopentyl-2-ethyl-6-methoxy-5-nitropyrimidin-4-amine
CID 82454720
N-(3,3-dimethylbutan-2-yl)-4,6-dimethoxy-5-nitropyrimidin-2-amine
CID 173125384
N-cyclopentyl-6-methoxy-2-(methoxymethyl)-5-nitropyrimidin-4-amine
CID 82457012

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxy-5-nitropyrimidin-2-yl)propan-2-one?
The IUPAC name of 1-(4,6-dimethoxy-5-nitropyrimidin-2-yl)propan-2-one (CID 1422983) is 1-(4,6-dimethoxy-5-nitropyrimidin-2-yl)propan-2-one.
What is the SMILES notation for 1-(4,6-dimethoxy-5-nitropyrimidin-2-yl)propan-2-one?
The canonical SMILES for 1-(4,6-dimethoxy-5-nitropyrimidin-2-yl)propan-2-one is COc1nc(CC(C)=O)nc(OC)c1[N+](=O)[O-].
What is the InChIKey of 1-(4,6-dimethoxy-5-nitropyrimidin-2-yl)propan-2-one?
The InChIKey is PPNKLVXLKPRYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5/c1-5(13)4-6-10-8(16-2)7(12(14)15)9(11-6)17-3/h4H2,1-3H3.
What are the key properties of 1-(4,6-dimethoxy-5-nitropyrimidin-2-yl)propan-2-one?
1-(4,6-dimethoxy-5-nitropyrimidin-2-yl)propan-2-one has a molecular weight of 241.20 g/mol, XLogP of 0.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxy-5-nitropyrimidin-2-yl)propan-2-one is sourced from PubChem (CID 1422983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).