4,4-dimethyl-1-pyrimidin-4-ylpentan-3-one

C11H16N2O — CID 158821572

IUPAC4,4-dimethyl-1-pyrimidin-4-ylpentan-3-one
SMILESCC(C)(C)C(=O)CCc1ccncn1
InChIInChI=1S/C11H16N2O/c1-11(2,3)10(14)5-4-9-6-7-12-8-13-9/h6-8H,4-5H2,1-3H3
InChIKeyIVYBBCOHPJDKHF-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.02
Rot. Bonds3

About 4,4-dimethyl-1-pyrimidin-4-ylpentan-3-one

4,4-dimethyl-1-pyrimidin-4-ylpentan-3-one (PubChem CID 158821572) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 4,4-dimethyl-1-pyrimidin-4-ylpentan-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-pyrimidin-4-ylpentan-3-one
PubChem CID158821572
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name4,4-dimethyl-1-pyrimidin-4-ylpentan-3-one
SMILESCC(C)(C)C(=O)CCc1ccncn1
InChIInChI=1S/C11H16N2O/c1-11(2,3)10(14)5-4-9-6-7-12-8-13-9/h6-8H,4-5H2,1-3H3
InChIKeyIVYBBCOHPJDKHF-UHFFFAOYSA-N
XLogP2.02
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-propylpyrimidine
CID 18996562
methyl 6-pyrimidin-4-ylhexanoate
CID 155251569
3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid
CID 65058475
2,2,5,5-tetramethyl-N-(pyrimidin-4-ylmethyl)hexanamide
CID 130266047
1-(4-tert-butyl-2-methylphenyl)-2-pyrimidin-4-ylethanone
CID 116832845
2-dodecyl-2-(5-pyrimidin-4-ylpentyl)propanedioic acid
CID 139782884
2-pyrimidin-4-ylacetohydrazide
CID 156821377
1-(5-tert-butyl-2-methylphenyl)-2-pyrimidin-4-ylethanone
CID 116832806
1-(2-amino-3-pyridinyl)-4,4-dimethylpentan-3-one
CID 64503842
4,4-dimethyl-1-[methyl(2-pyridin-4-ylethyl)amino]pentan-3-one
CID 62624763
2-methyl-2-pyrimidin-4-ylpropanoic acid
CID 82414356
5-oxo-5-(2-pyrimidin-4-ylethylamino)pentanoic acid
CID 123386386

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-pyrimidin-4-ylpentan-3-one?
The IUPAC name of 4,4-dimethyl-1-pyrimidin-4-ylpentan-3-one (CID 158821572) is 4,4-dimethyl-1-pyrimidin-4-ylpentan-3-one.
What is the SMILES notation for 4,4-dimethyl-1-pyrimidin-4-ylpentan-3-one?
The canonical SMILES for 4,4-dimethyl-1-pyrimidin-4-ylpentan-3-one is CC(C)(C)C(=O)CCc1ccncn1.
What is the InChIKey of 4,4-dimethyl-1-pyrimidin-4-ylpentan-3-one?
The InChIKey is IVYBBCOHPJDKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-11(2,3)10(14)5-4-9-6-7-12-8-13-9/h6-8H,4-5H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-pyrimidin-4-ylpentan-3-one?
4,4-dimethyl-1-pyrimidin-4-ylpentan-3-one has a molecular weight of 192.26 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-pyrimidin-4-ylpentan-3-one is sourced from PubChem (CID 158821572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).