1-(4-methylpyrimidin-5-yl)pentane-1,3-dione

C10H12N2O2 — CID 19702798

IUPAC1-(4-methylpyrimidin-5-yl)pentane-1,3-dione
SMILESCCC(=O)CC(=O)c1cncnc1C
InChIInChI=1S/C10H12N2O2/c1-3-8(13)4-10(14)9-5-11-6-12-7(9)2/h5-6H,3-4H2,1-2H3
InChIKeyJIGPADSEXNFFSJ-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.34
Rot. Bonds4

About 1-(4-methylpyrimidin-5-yl)pentane-1,3-dione

1-(4-methylpyrimidin-5-yl)pentane-1,3-dione (PubChem CID 19702798) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 1-(4-methylpyrimidin-5-yl)pentane-1,3-dione.

Molecular Properties

Compound Name1-(4-methylpyrimidin-5-yl)pentane-1,3-dione
PubChem CID19702798
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name1-(4-methylpyrimidin-5-yl)pentane-1,3-dione
SMILESCCC(=O)CC(=O)c1cncnc1C
InChIInChI=1S/C10H12N2O2/c1-3-8(13)4-10(14)9-5-11-6-12-7(9)2/h5-6H,3-4H2,1-2H3
InChIKeyJIGPADSEXNFFSJ-UHFFFAOYSA-N
XLogP1.34
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpyrimidin-5-yl)pentane-1,3-dione?
The IUPAC name of 1-(4-methylpyrimidin-5-yl)pentane-1,3-dione (CID 19702798) is 1-(4-methylpyrimidin-5-yl)pentane-1,3-dione.
What is the SMILES notation for 1-(4-methylpyrimidin-5-yl)pentane-1,3-dione?
The canonical SMILES for 1-(4-methylpyrimidin-5-yl)pentane-1,3-dione is CCC(=O)CC(=O)c1cncnc1C.
What is the InChIKey of 1-(4-methylpyrimidin-5-yl)pentane-1,3-dione?
The InChIKey is JIGPADSEXNFFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-3-8(13)4-10(14)9-5-11-6-12-7(9)2/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(4-methylpyrimidin-5-yl)pentane-1,3-dione?
1-(4-methylpyrimidin-5-yl)pentane-1,3-dione has a molecular weight of 192.22 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpyrimidin-5-yl)pentane-1,3-dione is sourced from PubChem (CID 19702798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).