3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one

C10H14N2O — CID 12656664

IUPAC3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1ncccn1
InChIInChI=1S/C10H14N2O/c1-10(2,3)8(13)7-9-11-5-4-6-12-9/h4-6H,7H2,1-3H3
InChIKeyKIJVNSAIBASLAQ-UHFFFAOYSA-N
MW178.24 g/mol
LogP1.63
Rot. Bonds2

About 3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one

3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one (PubChem CID 12656664) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one
PubChem CID12656664
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1ncccn1
InChIInChI=1S/C10H14N2O/c1-10(2,3)8(13)7-9-11-5-4-6-12-9/h4-6H,7H2,1-3H3
InChIKeyKIJVNSAIBASLAQ-UHFFFAOYSA-N
XLogP1.63
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one?
The IUPAC name of 3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one (CID 12656664) is 3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one?
The canonical SMILES for 3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one is CC(C)(C)C(=O)Cc1ncccn1.
What is the InChIKey of 3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one?
The InChIKey is KIJVNSAIBASLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-10(2,3)8(13)7-9-11-5-4-6-12-9/h4-6H,7H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one?
3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one has a molecular weight of 178.24 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-pyrimidin-2-ylbutan-2-one is sourced from PubChem (CID 12656664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).