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

C12H17N3O4 — CID 43355150

IUPAC4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)NCCCC(=O)O
InChIInChI=1S/C12H17N3O4/c1-7-9(8(2)15-12(19)14-7)6-10(16)13-5-3-4-11(17)18/h3-6H2,1-2H3,(H,13,16)(H,17,18)(H,14,15,19)
InChIKeyCNESVDZPBMOMIJ-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.09
Rot. Bonds6

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

4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid (PubChem CID 43355150) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid
PubChem CID43355150
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)NCCCC(=O)O
InChIInChI=1S/C12H17N3O4/c1-7-9(8(2)15-12(19)14-7)6-10(16)13-5-3-4-11(17)18/h3-6H2,1-2H3,(H,13,16)(H,17,18)(H,14,15,19)
InChIKeyCNESVDZPBMOMIJ-UHFFFAOYSA-N
XLogP-0.09
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid with MolForge

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Related Compounds

3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]propanoic acid
CID 43170692
3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid
CID 43172726
6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid
CID 43352982
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid
CID 43353367
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 43354098
1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylic acid
CID 43354264
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid
CID 43354544
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]propanoic acid
CID 43355414
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]acetic acid
CID 43356374
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpentanoic acid
CID 43356536
4-amino-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-oxobutanoic acid
CID 43357204
4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]butanoic acid
CID 43360163

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid (CID 43355150) is 4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid is Cc1nc(=O)[nH]c(C)c1CC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid?
The InChIKey is CNESVDZPBMOMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7-9(8(2)15-12(19)14-7)6-10(16)13-5-3-4-11(17)18/h3-6H2,1-2H3,(H,13,16)(H,17,18)(H,14,15,19).
What are the key properties of 4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid?
4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid has a molecular weight of 267.28 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43355150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).