1-(2-methoxypyrimidin-5-yl)-5-methylhexan-3-one

C12H18N2O2 — CID 157118625

IUPAC1-(2-methoxypyrimidin-5-yl)-5-methylhexan-3-one
SMILESCOc1ncc(CCC(=O)CC(C)C)cn1
InChIInChI=1S/C12H18N2O2/c1-9(2)6-11(15)5-4-10-7-13-12(16-3)14-8-10/h7-9H,4-6H2,1-3H3
InChIKeyPXBJPEPGSPHGSV-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.03
Rot. Bonds6

About 1-(2-methoxypyrimidin-5-yl)-5-methylhexan-3-one

1-(2-methoxypyrimidin-5-yl)-5-methylhexan-3-one (PubChem CID 157118625) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-(2-methoxypyrimidin-5-yl)-5-methylhexan-3-one.

Molecular Properties

Compound Name1-(2-methoxypyrimidin-5-yl)-5-methylhexan-3-one
PubChem CID157118625
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-(2-methoxypyrimidin-5-yl)-5-methylhexan-3-one
SMILESCOc1ncc(CCC(=O)CC(C)C)cn1
InChIInChI=1S/C12H18N2O2/c1-9(2)6-11(15)5-4-10-7-13-12(16-3)14-8-10/h7-9H,4-6H2,1-3H3
InChIKeyPXBJPEPGSPHGSV-UHFFFAOYSA-N
XLogP2.03
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxypyrimidin-5-yl)-5-methylhexan-3-one?
The IUPAC name of 1-(2-methoxypyrimidin-5-yl)-5-methylhexan-3-one (CID 157118625) is 1-(2-methoxypyrimidin-5-yl)-5-methylhexan-3-one.
What is the SMILES notation for 1-(2-methoxypyrimidin-5-yl)-5-methylhexan-3-one?
The canonical SMILES for 1-(2-methoxypyrimidin-5-yl)-5-methylhexan-3-one is COc1ncc(CCC(=O)CC(C)C)cn1.
What is the InChIKey of 1-(2-methoxypyrimidin-5-yl)-5-methylhexan-3-one?
The InChIKey is PXBJPEPGSPHGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9(2)6-11(15)5-4-10-7-13-12(16-3)14-8-10/h7-9H,4-6H2,1-3H3.
What are the key properties of 1-(2-methoxypyrimidin-5-yl)-5-methylhexan-3-one?
1-(2-methoxypyrimidin-5-yl)-5-methylhexan-3-one has a molecular weight of 222.29 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxypyrimidin-5-yl)-5-methylhexan-3-one is sourced from PubChem (CID 157118625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).