ethyl 2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propanoate

C12H14N4O4 — CID 171866849

IUPACethyl 2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propanoate
SMILESCCOC(=O)C(O)C(O)c1cnc(-n2ccnc2)nc1
InChIInChI=1S/C12H14N4O4/c1-2-20-11(19)10(18)9(17)8-5-14-12(15-6-8)16-4-3-13-7-16/h3-7,9-10,17-18H,2H2,1H3
InChIKeyXKQKBNMNISWFPL-UHFFFAOYSA-N
MW278.27 g/mol
LogP-0.38
Rot. Bonds5

About ethyl 2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propanoate

ethyl 2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propanoate (PubChem CID 171866849) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propanoate
PubChem CID171866849
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Nameethyl 2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propanoate
SMILESCCOC(=O)C(O)C(O)c1cnc(-n2ccnc2)nc1
InChIInChI=1S/C12H14N4O4/c1-2-20-11(19)10(18)9(17)8-5-14-12(15-6-8)16-4-3-13-7-16/h3-7,9-10,17-18H,2H2,1H3
InChIKeyXKQKBNMNISWFPL-UHFFFAOYSA-N
XLogP-0.38
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propanoate 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

ethyl 3-(2-chloropyrimidin-5-yl)-2,3-dihydroxypropanoate
CID 118141576
3-bromo-1-(2-imidazol-1-ylpyrimidin-5-yl)propane-1,2-diol
CID 171860732
ethyl 2,3-dihydroxy-3-(2-methoxypyrimidin-5-yl)propanoate
CID 171865797
benzyl N-[2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propyl]carbamate
CID 171856672
ethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate
CID 171867145
ethyl 3-(furan-3-yl)-2,3-dihydroxypropanoate
CID 171865500
ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate
CID 171866757
ethyl 2,3-dihydroxy-3-(4-methylpyrimidin-2-yl)propanoate
CID 171865570
methyl 2-amino-5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-3-carboxylate
CID 171866731
diethyl 2-imidazol-1-ylpropanedioate
CID 12742662
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propanoate (CID 171866849) is ethyl 2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propanoate is CCOC(=O)C(O)C(O)c1cnc(-n2ccnc2)nc1.
What is the InChIKey of ethyl 2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propanoate?
The InChIKey is XKQKBNMNISWFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-2-20-11(19)10(18)9(17)8-5-14-12(15-6-8)16-4-3-13-7-16/h3-7,9-10,17-18H,2H2,1H3.
What are the key properties of ethyl 2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propanoate?
ethyl 2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propanoate has a molecular weight of 278.27 g/mol, XLogP of -0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 171866849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).