6-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylhexanoic acid

C14H22N2O3 — CID 106714133

IUPAC6-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylhexanoic acid
SMILESCc1cc(C)n(CCCCC(C)(C)C(=O)O)c(=O)n1
InChIInChI=1S/C14H22N2O3/c1-10-9-11(2)16(13(19)15-10)8-6-5-7-14(3,4)12(17)18/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyNCBJLTRUGQBMMP-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.14
Rot. Bonds6

About 6-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylhexanoic acid

6-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylhexanoic acid (PubChem CID 106714133) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 6-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylhexanoic acid
PubChem CID106714133
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name6-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylhexanoic acid
SMILESCc1cc(C)n(CCCCC(C)(C)C(=O)O)c(=O)n1
InChIInChI=1S/C14H22N2O3/c1-10-9-11(2)16(13(19)15-10)8-6-5-7-14(3,4)12(17)18/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyNCBJLTRUGQBMMP-UHFFFAOYSA-N
XLogP2.14
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(4,6-Dimethyl-2-oxo-1(2H)-pyrimidinyl)hexanoic acid
CID 6611232
5-(4,6-Dimethyl-2-oxopyrimidin-1-yl)pentanoic acid
CID 28971807
3-[4,6-Dimethyl-1-(3-methylbutyl)-2-oxopyrimidin-5-yl]propanoic acid
CID 43145182
3-(1-Butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
CID 43327690
3-(4,6-Dimethyl-2-oxo-1-pentylpyrimidin-5-yl)propanoic acid
CID 43327697
3-[4,6-Dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]propanoic acid
CID 43372414
3-[1-(2,2-Dimethylpropyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 61166091
3-[1-[4-(Dimethylamino)butyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 61960498
3-(1-Hexan-2-yl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
CID 62201200
3-[4,6-Dimethyl-1-(2-methylbutyl)-2-oxopyrimidin-5-yl]propanoic acid
CID 62691847
3-[4,6-Dimethyl-1-(4-methylpentyl)-2-oxopyrimidin-5-yl]propanoic acid
CID 63002708
3-[4,6-Dimethyl-1-[(1-methylcyclopentyl)methyl]-2-oxopyrimidin-5-yl]propanoic acid
CID 63829241

Frequently Asked Questions

What is the IUPAC name of 6-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylhexanoic acid?
The IUPAC name of 6-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylhexanoic acid (CID 106714133) is 6-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylhexanoic acid is Cc1cc(C)n(CCCCC(C)(C)C(=O)O)c(=O)n1.
What is the InChIKey of 6-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylhexanoic acid?
The InChIKey is NCBJLTRUGQBMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-10-9-11(2)16(13(19)15-10)8-6-5-7-14(3,4)12(17)18/h9H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 6-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylhexanoic acid?
6-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylhexanoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylhexanoic acid is sourced from PubChem (CID 106714133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).