methyl 4-[2-[2-amino-4-oxo-3-(propan-2-yloxymethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoate

C20H26N4O4 — CID 19435018

IUPACmethyl 4-[2-[2-amino-4-oxo-3-(propan-2-yloxymethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCC2CNc3nc(N)n(COC(C)C)c(=O)c32)cc1
InChIInChI=1S/C20H26N4O4/c1-12(2)28-11-24-18(25)16-15(10-22-17(16)23-20(24)21)9-6-13-4-7-14(8-5-13)19(26)27-3/h4-5,7-8,12,15,22H,6,9-11H2,1-3H3,(H2,21,23)
InChIKeyWMQZEWJQUBZCOC-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.14
Rot. Bonds7

About methyl 4-[2-[2-amino-4-oxo-3-(propan-2-yloxymethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoate

methyl 4-[2-[2-amino-4-oxo-3-(propan-2-yloxymethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoate (PubChem CID 19435018) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 4-[2-[2-amino-4-oxo-3-(propan-2-yloxymethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-amino-4-oxo-3-(propan-2-yloxymethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoate
PubChem CID19435018
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Namemethyl 4-[2-[2-amino-4-oxo-3-(propan-2-yloxymethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCC2CNc3nc(N)n(COC(C)C)c(=O)c32)cc1
InChIInChI=1S/C20H26N4O4/c1-12(2)28-11-24-18(25)16-15(10-22-17(16)23-20(24)21)9-6-13-4-7-14(8-5-13)19(26)27-3/h4-5,7-8,12,15,22H,6,9-11H2,1-3H3,(H2,21,23)
InChIKeyWMQZEWJQUBZCOC-UHFFFAOYSA-N
XLogP2.14
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[2-[2-amino-4-oxo-3-(propan-2-yloxymethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-amino-4-oxo-3-(propan-2-yloxymethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[2-amino-4-oxo-3-(propan-2-yloxymethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoate (CID 19435018) is methyl 4-[2-[2-amino-4-oxo-3-(propan-2-yloxymethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-amino-4-oxo-3-(propan-2-yloxymethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-amino-4-oxo-3-(propan-2-yloxymethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoate is COC(=O)c1ccc(CCC2CNc3nc(N)n(COC(C)C)c(=O)c32)cc1.
What is the InChIKey of methyl 4-[2-[2-amino-4-oxo-3-(propan-2-yloxymethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoate?
The InChIKey is WMQZEWJQUBZCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-12(2)28-11-24-18(25)16-15(10-22-17(16)23-20(24)21)9-6-13-4-7-14(8-5-13)19(26)27-3/h4-5,7-8,12,15,22H,6,9-11H2,1-3H3,(H2,21,23).
What are the key properties of methyl 4-[2-[2-amino-4-oxo-3-(propan-2-yloxymethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoate?
methyl 4-[2-[2-amino-4-oxo-3-(propan-2-yloxymethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoate has a molecular weight of 386.45 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-amino-4-oxo-3-(propan-2-yloxymethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoate is sourced from PubChem (CID 19435018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).