4-(2,6-dimethoxy-5-methylpyrimidin-4-yl)hexane-2,3-dione

C13H18N2O4 — CID 67036648

IUPAC4-(2,6-dimethoxy-5-methylpyrimidin-4-yl)hexane-2,3-dione
SMILESCCC(C(=O)C(C)=O)c1nc(OC)nc(OC)c1C
InChIInChI=1S/C13H18N2O4/c1-6-9(11(17)8(3)16)10-7(2)12(18-4)15-13(14-10)19-5/h9H,6H2,1-5H3
InChIKeyOVEUVGYLIWMKTB-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.45
Rot. Bonds6

About 4-(2,6-dimethoxy-5-methylpyrimidin-4-yl)hexane-2,3-dione

4-(2,6-dimethoxy-5-methylpyrimidin-4-yl)hexane-2,3-dione (PubChem CID 67036648) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-(2,6-dimethoxy-5-methylpyrimidin-4-yl)hexane-2,3-dione.

Molecular Properties

Compound Name4-(2,6-dimethoxy-5-methylpyrimidin-4-yl)hexane-2,3-dione
PubChem CID67036648
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-(2,6-dimethoxy-5-methylpyrimidin-4-yl)hexane-2,3-dione
SMILESCCC(C(=O)C(C)=O)c1nc(OC)nc(OC)c1C
InChIInChI=1S/C13H18N2O4/c1-6-9(11(17)8(3)16)10-7(2)12(18-4)15-13(14-10)19-5/h9H,6H2,1-5H3
InChIKeyOVEUVGYLIWMKTB-UHFFFAOYSA-N
XLogP1.45
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-Dimethoxypyrimidin-4-yl)-3,3-dimethylbutan-2-one
CID 12656667
4-Ethyl-2,6-dimethoxy-5-propan-2-ylpyrimidine
CID 10656072
3-(6-Methoxypyrimidin-4-yl)butan-2-one
CID 66319703
3-(6-Methoxy-2-methylpyrimidin-4-yl)butan-2-one
CID 66332684
Methyl 2-(2,6-dimethoxy-5-methylpyrimidin-4-yl)propanoate
CID 71004606
1-(4-methoxy-8,9-dimethyl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-5-yl)-3-methyliminopropan-1-one
CID 90844213
(8aS)-2,4-dimethoxy-8a-methyl-5,5a,7,8-tetrahydropentaleno[1,2-d]pyrimidin-6-one
CID 132095745
2,4-Dimethoxy-6-pentan-2-yl-5-propylpyrimidine
CID 132095816
CID 153372942
CID 153372942
Methyl 7-(2-chloro-4-ethenyl-6-methoxypyrimidin-5-yl)heptanoate
CID 154962257
2,4-Dimethoxy-5,6-dihydrocyclopenta[d]pyrimidin-7-one
CID 156555749
Carbon dioxide;methyl 2-(2,6-dimethoxy-5-methylpyrimidin-4-yl)propanoate
CID 158952423

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxy-5-methylpyrimidin-4-yl)hexane-2,3-dione?
The IUPAC name of 4-(2,6-dimethoxy-5-methylpyrimidin-4-yl)hexane-2,3-dione (CID 67036648) is 4-(2,6-dimethoxy-5-methylpyrimidin-4-yl)hexane-2,3-dione.
What is the SMILES notation for 4-(2,6-dimethoxy-5-methylpyrimidin-4-yl)hexane-2,3-dione?
The canonical SMILES for 4-(2,6-dimethoxy-5-methylpyrimidin-4-yl)hexane-2,3-dione is CCC(C(=O)C(C)=O)c1nc(OC)nc(OC)c1C.
What is the InChIKey of 4-(2,6-dimethoxy-5-methylpyrimidin-4-yl)hexane-2,3-dione?
The InChIKey is OVEUVGYLIWMKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-6-9(11(17)8(3)16)10-7(2)12(18-4)15-13(14-10)19-5/h9H,6H2,1-5H3.
What are the key properties of 4-(2,6-dimethoxy-5-methylpyrimidin-4-yl)hexane-2,3-dione?
4-(2,6-dimethoxy-5-methylpyrimidin-4-yl)hexane-2,3-dione has a molecular weight of 266.30 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxy-5-methylpyrimidin-4-yl)hexane-2,3-dione is sourced from PubChem (CID 67036648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).