1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-3-methylbutan-1-one

C13H24N2O — CID 20628502

IUPAC1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCN=C1C(C)(C)C
InChIInChI=1S/C13H24N2O/c1-10(2)9-11(16)15-8-6-7-14-12(15)13(3,4)5/h10H,6-9H2,1-5H3
InChIKeyYUXYNKYBMNPUGS-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.71
Rot. Bonds2

About 1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-3-methylbutan-1-one

1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-3-methylbutan-1-one (PubChem CID 20628502) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-3-methylbutan-1-one
PubChem CID20628502
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCN=C1C(C)(C)C
InChIInChI=1S/C13H24N2O/c1-10(2)9-11(16)15-8-6-7-14-12(15)13(3,4)5/h10H,6-9H2,1-5H3
InChIKeyYUXYNKYBMNPUGS-UHFFFAOYSA-N
XLogP2.71
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-3-methylbutan-1-one (CID 20628502) is 1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-3-methylbutan-1-one is CC(C)CC(=O)N1CCCN=C1C(C)(C)C.
What is the InChIKey of 1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-3-methylbutan-1-one?
The InChIKey is YUXYNKYBMNPUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-10(2)9-11(16)15-8-6-7-14-12(15)13(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of 1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-3-methylbutan-1-one?
1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-3-methylbutan-1-one has a molecular weight of 224.35 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 20628502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).