1-(6-ethyl-2-methyl-2H-pyrimidin-1-yl)-3,3-dimethylbutan-1-one

C13H22N2O — CID 67702603

IUPAC1-(6-ethyl-2-methyl-2H-pyrimidin-1-yl)-3,3-dimethylbutan-1-one
SMILESCCC1=CC=NC(C)N1C(=O)CC(C)(C)C
InChIInChI=1S/C13H22N2O/c1-6-11-7-8-14-10(2)15(11)12(16)9-13(3,4)5/h7-8,10H,6,9H2,1-5H3
InChIKeyPPFAONIKRNAPKS-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.98
Rot. Bonds2

About 1-(6-ethyl-2-methyl-2H-pyrimidin-1-yl)-3,3-dimethylbutan-1-one

1-(6-ethyl-2-methyl-2H-pyrimidin-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 67702603) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(6-ethyl-2-methyl-2H-pyrimidin-1-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(6-ethyl-2-methyl-2H-pyrimidin-1-yl)-3,3-dimethylbutan-1-one
PubChem CID67702603
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(6-ethyl-2-methyl-2H-pyrimidin-1-yl)-3,3-dimethylbutan-1-one
SMILESCCC1=CC=NC(C)N1C(=O)CC(C)(C)C
InChIInChI=1S/C13H22N2O/c1-6-11-7-8-14-10(2)15(11)12(16)9-13(3,4)5/h7-8,10H,6,9H2,1-5H3
InChIKeyPPFAONIKRNAPKS-UHFFFAOYSA-N
XLogP2.98
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-ethyl-2-methyl-2H-pyrimidin-1-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(6-ethyl-2-methyl-2H-pyrimidin-1-yl)-3,3-dimethylbutan-1-one (CID 67702603) is 1-(6-ethyl-2-methyl-2H-pyrimidin-1-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(6-ethyl-2-methyl-2H-pyrimidin-1-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(6-ethyl-2-methyl-2H-pyrimidin-1-yl)-3,3-dimethylbutan-1-one is CCC1=CC=NC(C)N1C(=O)CC(C)(C)C.
What is the InChIKey of 1-(6-ethyl-2-methyl-2H-pyrimidin-1-yl)-3,3-dimethylbutan-1-one?
The InChIKey is PPFAONIKRNAPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-6-11-7-8-14-10(2)15(11)12(16)9-13(3,4)5/h7-8,10H,6,9H2,1-5H3.
What are the key properties of 1-(6-ethyl-2-methyl-2H-pyrimidin-1-yl)-3,3-dimethylbutan-1-one?
1-(6-ethyl-2-methyl-2H-pyrimidin-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 222.33 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethyl-2-methyl-2H-pyrimidin-1-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 67702603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).