methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyrimidin-5-ylamino)propyl]benzoate

C15H14ClN3O5 — CID 118706700

IUPACmethyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyrimidin-5-ylamino)propyl]benzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cncnc1
InChIInChI=1S/C15H14ClN3O5/c1-24-15(23)13-9(14(16)11(21)4-10(13)20)2-3-12(22)19-8-5-17-7-18-6-8/h4-7,20-21H,2-3H2,1H3,(H,19,22)
InChIKeyWSHFHXKCJFRQKT-UHFFFAOYSA-N
MW351.75 g/mol
LogP1.90
Rot. Bonds5

About methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyrimidin-5-ylamino)propyl]benzoate

methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyrimidin-5-ylamino)propyl]benzoate (PubChem CID 118706700) has the molecular formula C15H14ClN3O5 and a molecular weight of 351.75 g/mol. Its IUPAC name is methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyrimidin-5-ylamino)propyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyrimidin-5-ylamino)propyl]benzoate
PubChem CID118706700
Molecular FormulaC15H14ClN3O5
Molecular Weight351.75 g/mol
Exact Mass351.06
IUPAC Namemethyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyrimidin-5-ylamino)propyl]benzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cncnc1
InChIInChI=1S/C15H14ClN3O5/c1-24-15(23)13-9(14(16)11(21)4-10(13)20)2-3-12(22)19-8-5-17-7-18-6-8/h4-7,20-21H,2-3H2,1H3,(H,19,22)
InChIKeyWSHFHXKCJFRQKT-UHFFFAOYSA-N
XLogP1.90
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyrimidin-5-ylamino)propyl]benzoate?
The IUPAC name of methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyrimidin-5-ylamino)propyl]benzoate (CID 118706700) is methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyrimidin-5-ylamino)propyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyrimidin-5-ylamino)propyl]benzoate?
The canonical SMILES for methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyrimidin-5-ylamino)propyl]benzoate is COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cncnc1.
What is the InChIKey of methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyrimidin-5-ylamino)propyl]benzoate?
The InChIKey is WSHFHXKCJFRQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O5/c1-24-15(23)13-9(14(16)11(21)4-10(13)20)2-3-12(22)19-8-5-17-7-18-6-8/h4-7,20-21H,2-3H2,1H3,(H,19,22).
What are the key properties of methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyrimidin-5-ylamino)propyl]benzoate?
methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyrimidin-5-ylamino)propyl]benzoate has a molecular weight of 351.75 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyrimidin-5-ylamino)propyl]benzoate is sourced from PubChem (CID 118706700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).