6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid

C14H21N3O4 — CID 43352982

IUPAC6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)NCCCCCC(=O)O
InChIInChI=1S/C14H21N3O4/c1-9-11(10(2)17-14(21)16-9)8-12(18)15-7-5-3-4-6-13(19)20/h3-8H2,1-2H3,(H,15,18)(H,19,20)(H,16,17,21)
InChIKeyBZLSHZWOUQABBQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.69
Rot. Bonds8

About 6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid

6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid (PubChem CID 43352982) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid
PubChem CID43352982
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)NCCCCCC(=O)O
InChIInChI=1S/C14H21N3O4/c1-9-11(10(2)17-14(21)16-9)8-12(18)15-7-5-3-4-6-13(19)20/h3-8H2,1-2H3,(H,15,18)(H,19,20)(H,16,17,21)
InChIKeyBZLSHZWOUQABBQ-UHFFFAOYSA-N
XLogP0.69
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4,6-Dimethyl-1-(3-methylbutyl)-2-oxopyrimidin-5-yl]propanoic acid
CID 43145182
3-(4,6-Dimethyl-2-oxo-1-pentan-2-ylpyrimidin-5-yl)propanoic acid
CID 43145186
3-[4,6-Dimethyl-1-(2-methylpropyl)-2-oxopyrimidin-5-yl]propanoic acid
CID 43145202
3-(4,6-Dimethyl-2-oxo-1-propylpyrimidin-5-yl)propanoic acid
CID 43145205
3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]propanoic acid
CID 43170692
1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-2-carboxylic acid
CID 43171093
3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid
CID 43172726
3-[4,6-Dimethyl-1-[2-(methylamino)-2-oxoethyl]-2-oxopyrimidin-5-yl]propanoic acid
CID 43310689
3-[1-(2-Amino-2-oxoethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 43327678
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-(1-Butan-2-yl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
CID 43327720

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid (CID 43352982) is 6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid is Cc1nc(=O)[nH]c(C)c1CC(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid?
The InChIKey is BZLSHZWOUQABBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9-11(10(2)17-14(21)16-9)8-12(18)15-7-5-3-4-6-13(19)20/h3-8H2,1-2H3,(H,15,18)(H,19,20)(H,16,17,21).
What are the key properties of 6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid?
6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 43352982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).