1-hydroxy-4,4-dimethyl-1-(6-methylpyrimidin-4-yl)pent-1-en-3-one

C12H16N2O2 — CID 154007427

IUPAC1-hydroxy-4,4-dimethyl-1-(6-methylpyrimidin-4-yl)pent-1-en-3-one
SMILESCc1cc(C(O)=CC(=O)C(C)(C)C)ncn1
InChIInChI=1S/C12H16N2O2/c1-8-5-9(14-7-13-8)10(15)6-11(16)12(2,3)4/h5-7,15H,1-4H3
InChIKeyHGKLCPLWRQQWNM-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.30
Rot. Bonds2

About 1-hydroxy-4,4-dimethyl-1-(6-methylpyrimidin-4-yl)pent-1-en-3-one

1-hydroxy-4,4-dimethyl-1-(6-methylpyrimidin-4-yl)pent-1-en-3-one (PubChem CID 154007427) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-hydroxy-4,4-dimethyl-1-(6-methylpyrimidin-4-yl)pent-1-en-3-one.

Molecular Properties

Compound Name1-hydroxy-4,4-dimethyl-1-(6-methylpyrimidin-4-yl)pent-1-en-3-one
PubChem CID154007427
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-hydroxy-4,4-dimethyl-1-(6-methylpyrimidin-4-yl)pent-1-en-3-one
SMILESCc1cc(C(O)=CC(=O)C(C)(C)C)ncn1
InChIInChI=1S/C12H16N2O2/c1-8-5-9(14-7-13-8)10(15)6-11(16)12(2,3)4/h5-7,15H,1-4H3
InChIKeyHGKLCPLWRQQWNM-UHFFFAOYSA-N
XLogP2.30
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(6-methylpyrimidin-4-yl)-4-oxobutanoic acid
CID 82401455
3-(6-methylpyrimidin-4-yl)-3-oxopropanal
CID 55266139
2-bromo-1-(6-methylpyrimidin-4-yl)ethanone
CID 160890814
N'-acetyl-6-methylpyrimidine-4-carbohydrazide
CID 142352273
N-methoxy-N,6-dimethylpyrimidine-4-carboxamide
CID 121395327
6-methyl-N-propylpyrimidine-4-carboxamide
CID 110847771
N-cyclopropyl-6-methylpyrimidine-4-carboxamide
CID 110848002
2-methyl-2-[methyl-(6-methylpyrimidin-4-yl)amino]propanoic acid
CID 62818579
4,6-dimethylpyrimidine;4-sulfanylbenzoic acid
CID 70395158
(6-methylpyrimidin-4-yl) N-(2-amino-2-methylpropyl)carbamate
CID 83823204
(6-methylpyrimidin-4-yl) hydrogen carbonate
CID 67791604
4-(2-chloropropan-2-yl)-6-methylpyrimidine
CID 135170628

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4,4-dimethyl-1-(6-methylpyrimidin-4-yl)pent-1-en-3-one?
The IUPAC name of 1-hydroxy-4,4-dimethyl-1-(6-methylpyrimidin-4-yl)pent-1-en-3-one (CID 154007427) is 1-hydroxy-4,4-dimethyl-1-(6-methylpyrimidin-4-yl)pent-1-en-3-one.
What is the SMILES notation for 1-hydroxy-4,4-dimethyl-1-(6-methylpyrimidin-4-yl)pent-1-en-3-one?
The canonical SMILES for 1-hydroxy-4,4-dimethyl-1-(6-methylpyrimidin-4-yl)pent-1-en-3-one is Cc1cc(C(O)=CC(=O)C(C)(C)C)ncn1.
What is the InChIKey of 1-hydroxy-4,4-dimethyl-1-(6-methylpyrimidin-4-yl)pent-1-en-3-one?
The InChIKey is HGKLCPLWRQQWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8-5-9(14-7-13-8)10(15)6-11(16)12(2,3)4/h5-7,15H,1-4H3.
What are the key properties of 1-hydroxy-4,4-dimethyl-1-(6-methylpyrimidin-4-yl)pent-1-en-3-one?
1-hydroxy-4,4-dimethyl-1-(6-methylpyrimidin-4-yl)pent-1-en-3-one has a molecular weight of 220.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4,4-dimethyl-1-(6-methylpyrimidin-4-yl)pent-1-en-3-one is sourced from PubChem (CID 154007427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).