ethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate

C12H19N3O3 — CID 136959024

IUPACethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1cc(=O)[nH]c(CC)n1
InChIInChI=1S/C12H19N3O3/c1-3-9-14-10(8-11(16)15-9)13-7-5-6-12(17)18-4-2/h8H,3-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyONYREJCGHMPXQF-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.09
Rot. Bonds7

About ethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate

ethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate (PubChem CID 136959024) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
PubChem CID136959024
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nameethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1cc(=O)[nH]c(CC)n1
InChIInChI=1S/C12H19N3O3/c1-3-9-14-10(8-11(16)15-9)13-7-5-6-12(17)18-4-2/h8H,3-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyONYREJCGHMPXQF-UHFFFAOYSA-N
XLogP1.09
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanamide
CID 136974133
6-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 136958362
2-ethyl-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772464
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl carbamate
CID 136976721
2-ethyl-4-(4-hydroxypentylamino)-1H-pyrimidin-6-one
CID 136902417
6-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4,4-dimethylhexanoic acid
CID 136959105
2-ethyl-4-(pent-4-ynylamino)-1H-pyrimidin-6-one
CID 136882486
2-ethyl-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136750490
2-ethyl-4-[4-[methyl(propan-2-yl)amino]butylamino]-1H-pyrimidin-6-one
CID 136975212
4-(2,2-dimethylbutylamino)-2-ethyl-1H-pyrimidin-6-one
CID 136768848
2-ethyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one
CID 136975586
ethyl 4-[(6-hydrazinyl-2-propylpyrimidin-4-yl)amino]butanoate
CID 80946727

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate (CID 136959024) is ethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate is CCOC(=O)CCCNc1cc(=O)[nH]c(CC)n1.
What is the InChIKey of ethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate?
The InChIKey is ONYREJCGHMPXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-9-14-10(8-11(16)15-9)13-7-5-6-12(17)18-4-2/h8H,3-7H2,1-2H3,(H2,13,14,15,16).
What are the key properties of ethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate?
ethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate has a molecular weight of 253.30 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate is sourced from PubChem (CID 136959024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).