1-(3-methoxyphenyl)-3-pyrimidin-2-ylpropane-1,3-dione

C14H12N2O3 — CID 114552675

IUPAC1-(3-methoxyphenyl)-3-pyrimidin-2-ylpropane-1,3-dione
SMILESCOc1cccc(C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C14H12N2O3/c1-19-11-5-2-4-10(8-11)12(17)9-13(18)14-15-6-3-7-16-14/h2-8H,9H2,1H3
InChIKeyNIHKHAJUPGDDRY-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.94
Rot. Bonds5

About 1-(3-methoxyphenyl)-3-pyrimidin-2-ylpropane-1,3-dione

1-(3-methoxyphenyl)-3-pyrimidin-2-ylpropane-1,3-dione (PubChem CID 114552675) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-pyrimidin-2-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-pyrimidin-2-ylpropane-1,3-dione
PubChem CID114552675
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name1-(3-methoxyphenyl)-3-pyrimidin-2-ylpropane-1,3-dione
SMILESCOc1cccc(C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C14H12N2O3/c1-19-11-5-2-4-10(8-11)12(17)9-13(18)14-15-6-3-7-16-14/h2-8H,9H2,1H3
InChIKeyNIHKHAJUPGDDRY-UHFFFAOYSA-N
XLogP1.94
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 43321352
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
1-(3-methoxyphenyl)-2-pyridin-4-ylethanone
CID 11276228
2-(ethylamino)-1-(3-methoxyphenyl)ethanone
CID 82101988
1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione
CID 91159329
3-[3-(3-methoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887222
N-[2-(3-methoxyphenyl)-2-oxoethyl]formamide
CID 87584613
copper;bis(3-methoxybenzoate);2-pyridin-2-ylpyridine;hydrate
CID 139080745
1-(3-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 116588593
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
2-ethylsulfonyl-1-(3-methoxyphenyl)ethanone
CID 64643903

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-pyrimidin-2-ylpropane-1,3-dione?
The IUPAC name of 1-(3-methoxyphenyl)-3-pyrimidin-2-ylpropane-1,3-dione (CID 114552675) is 1-(3-methoxyphenyl)-3-pyrimidin-2-ylpropane-1,3-dione.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-pyrimidin-2-ylpropane-1,3-dione?
The canonical SMILES for 1-(3-methoxyphenyl)-3-pyrimidin-2-ylpropane-1,3-dione is COc1cccc(C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-pyrimidin-2-ylpropane-1,3-dione?
The InChIKey is NIHKHAJUPGDDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-19-11-5-2-4-10(8-11)12(17)9-13(18)14-15-6-3-7-16-14/h2-8H,9H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-3-pyrimidin-2-ylpropane-1,3-dione?
1-(3-methoxyphenyl)-3-pyrimidin-2-ylpropane-1,3-dione has a molecular weight of 256.26 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-pyrimidin-2-ylpropane-1,3-dione is sourced from PubChem (CID 114552675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).