methyl 3,4-dihydroxy-4-imidazo[1,2-a]pyrimidin-3-ylbutanoate

C11H13N3O4 — CID 171895773

IUPACmethyl 3,4-dihydroxy-4-imidazo[1,2-a]pyrimidin-3-ylbutanoate
SMILESCOC(=O)CC(O)C(O)c1cnc2ncccn12
InChIInChI=1S/C11H13N3O4/c1-18-9(16)5-8(15)10(17)7-6-13-11-12-3-2-4-14(7)11/h2-4,6,8,10,15,17H,5H2,1H3
InChIKeyKXFFSVMACYKZSK-UHFFFAOYSA-N
MW251.24 g/mol
LogP-0.31
Rot. Bonds4

About methyl 3,4-dihydroxy-4-imidazo[1,2-a]pyrimidin-3-ylbutanoate

methyl 3,4-dihydroxy-4-imidazo[1,2-a]pyrimidin-3-ylbutanoate (PubChem CID 171895773) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-imidazo[1,2-a]pyrimidin-3-ylbutanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-imidazo[1,2-a]pyrimidin-3-ylbutanoate
PubChem CID171895773
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Namemethyl 3,4-dihydroxy-4-imidazo[1,2-a]pyrimidin-3-ylbutanoate
SMILESCOC(=O)CC(O)C(O)c1cnc2ncccn12
InChIInChI=1S/C11H13N3O4/c1-18-9(16)5-8(15)10(17)7-6-13-11-12-3-2-4-14(7)11/h2-4,6,8,10,15,17H,5H2,1H3
InChIKeyKXFFSVMACYKZSK-UHFFFAOYSA-N
XLogP-0.31
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-1-imidazo[1,2-a]pyrimidin-3-ylbutane-1,2-diol
CID 171892192
methyl 3,4-dihydroxy-4-(1-methylimidazol-2-yl)butanoate
CID 171894999
methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate
CID 171895095
methyl 3,4-dihydroxy-4-(2-methoxy-3-pyridinyl)butanoate
CID 171895384
methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate
CID 171896348
methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171895107
methyl 4-(5-amino-2-pyridinyl)-3,4-dihydroxybutanoate
CID 171895049
methyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate
CID 171894979
methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
CID 171895954
methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate
CID 171895577
methyl 4-(6-hydrazinyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895400
3,4-dihydroxy-4-imidazo[1,2-a]pyridin-3-ylbutanamide
CID 171899335

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-imidazo[1,2-a]pyrimidin-3-ylbutanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-imidazo[1,2-a]pyrimidin-3-ylbutanoate (CID 171895773) is methyl 3,4-dihydroxy-4-imidazo[1,2-a]pyrimidin-3-ylbutanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-imidazo[1,2-a]pyrimidin-3-ylbutanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-imidazo[1,2-a]pyrimidin-3-ylbutanoate is COC(=O)CC(O)C(O)c1cnc2ncccn12.
What is the InChIKey of methyl 3,4-dihydroxy-4-imidazo[1,2-a]pyrimidin-3-ylbutanoate?
The InChIKey is KXFFSVMACYKZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-18-9(16)5-8(15)10(17)7-6-13-11-12-3-2-4-14(7)11/h2-4,6,8,10,15,17H,5H2,1H3.
What are the key properties of methyl 3,4-dihydroxy-4-imidazo[1,2-a]pyrimidin-3-ylbutanoate?
methyl 3,4-dihydroxy-4-imidazo[1,2-a]pyrimidin-3-ylbutanoate has a molecular weight of 251.24 g/mol, XLogP of -0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-imidazo[1,2-a]pyrimidin-3-ylbutanoate is sourced from PubChem (CID 171895773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).