3-hydroxy-4-pyrimidin-2-ylbutan-2-one

C8H10N2O2 — CID 137472987

IUPAC3-hydroxy-4-pyrimidin-2-ylbutan-2-one
SMILESCC(=O)C(O)Cc1ncccn1
InChIInChI=1S/C8H10N2O2/c1-6(11)7(12)5-8-9-3-2-4-10-8/h2-4,7,12H,5H2,1H3
InChIKeyYTLZHJLBIYXZSM-UHFFFAOYSA-N
MW166.18 g/mol
LogP-0.03
Rot. Bonds3

About 3-hydroxy-4-pyrimidin-2-ylbutan-2-one

3-hydroxy-4-pyrimidin-2-ylbutan-2-one (PubChem CID 137472987) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-hydroxy-4-pyrimidin-2-ylbutan-2-one.

Molecular Properties

Compound Name3-hydroxy-4-pyrimidin-2-ylbutan-2-one
PubChem CID137472987
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name3-hydroxy-4-pyrimidin-2-ylbutan-2-one
SMILESCC(=O)C(O)Cc1ncccn1
InChIInChI=1S/C8H10N2O2/c1-6(11)7(12)5-8-9-3-2-4-10-8/h2-4,7,12H,5H2,1H3
InChIKeyYTLZHJLBIYXZSM-UHFFFAOYSA-N
XLogP-0.03
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-pyrimidin-2-ylbutan-2-ol
CID 79424538
ethane;2-(2-methylpropyl)pyrimidine
CID 169144494
(2R,3R)-3-amino-1-fluoro-4-pyrimidin-2-ylbutan-2-ol
CID 135138395
1-amino-3-pyrimidin-2-ylpropan-2-ol
CID 83442577
(2R)-1-pyrimidin-2-ylpropan-2-amine
CID 95028657
(1-phosphono-2-pyrimidin-2-ylethyl)phosphonic acid
CID 22365324
methyl 3-amino-2-methyl-4-pyrimidin-2-ylbutanoate
CID 171618148
(2S)-2-hydroxy-N-(pyrimidin-2-ylmethyl)propanamide
CID 130619252
3-pyrimidin-2-ylbutan-2-one
CID 63197013
2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid
CID 79418377
ethane;2-(2-methylbutyl)pyrimidine
CID 170603864
3-amino-4-pyridin-2-ylbutan-2-one
CID 58265029

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-pyrimidin-2-ylbutan-2-one?
The IUPAC name of 3-hydroxy-4-pyrimidin-2-ylbutan-2-one (CID 137472987) is 3-hydroxy-4-pyrimidin-2-ylbutan-2-one.
What is the SMILES notation for 3-hydroxy-4-pyrimidin-2-ylbutan-2-one?
The canonical SMILES for 3-hydroxy-4-pyrimidin-2-ylbutan-2-one is CC(=O)C(O)Cc1ncccn1.
What is the InChIKey of 3-hydroxy-4-pyrimidin-2-ylbutan-2-one?
The InChIKey is YTLZHJLBIYXZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-6(11)7(12)5-8-9-3-2-4-10-8/h2-4,7,12H,5H2,1H3.
What are the key properties of 3-hydroxy-4-pyrimidin-2-ylbutan-2-one?
3-hydroxy-4-pyrimidin-2-ylbutan-2-one has a molecular weight of 166.18 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-pyrimidin-2-ylbutan-2-one is sourced from PubChem (CID 137472987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).