methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate

C9H13N3O4 — CID 171895107

IUPACmethyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cnc(N)nc1
InChIInChI=1S/C9H13N3O4/c1-16-7(14)2-6(13)8(15)5-3-11-9(10)12-4-5/h3-4,6,8,13,15H,2H2,1H3,(H2,10,11,12)
InChIKeySDXFLFGQLKDRQU-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.98
Rot. Bonds4

About methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate

methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate (PubChem CID 171895107) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
PubChem CID171895107
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Namemethyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cnc(N)nc1
InChIInChI=1S/C9H13N3O4/c1-16-7(14)2-6(13)8(15)5-3-11-9(10)12-4-5/h3-4,6,8,13,15H,2H2,1H3,(H2,10,11,12)
InChIKeySDXFLFGQLKDRQU-UHFFFAOYSA-N
XLogP-0.98
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate 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

methyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate
CID 171895585
methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
CID 171895954
methyl 4-(6-hydrazinyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895400
4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoic acid
CID 171877191
methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate
CID 171896646
methyl 4-(5-amino-2-pyridinyl)-3,4-dihydroxybutanoate
CID 171895049
methyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895710
methyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate
CID 171895993
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
ethyl 4-(6-amino-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896832
methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896095
6-amino-5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyridine-3-carboxylic acid
CID 171895967

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate (CID 171895107) is methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1cnc(N)nc1.
What is the InChIKey of methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate?
The InChIKey is SDXFLFGQLKDRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-16-7(14)2-6(13)8(15)5-3-11-9(10)12-4-5/h3-4,6,8,13,15H,2H2,1H3,(H2,10,11,12).
What are the key properties of methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate?
methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate has a molecular weight of 227.22 g/mol, XLogP of -0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).