ethyl 4-[[2-(methoxycarbonylamino)-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzoate

C19H20N4O5 — CID 135797455

IUPACethyl 4-[[2-(methoxycarbonylamino)-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2c(C)cc3nc(NC(=O)OC)[nH]c(=O)c32)cc1
InChIInChI=1S/C19H20N4O5/c1-4-28-17(25)13-7-5-12(6-8-13)10-23-11(2)9-14-15(23)16(24)21-18(20-14)22-19(26)27-3/h5-9H,4,10H2,1-3H3,(H2,20,21,22,24,26)
InChIKeyBFORLBPPLFJTCQ-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.44
Rot. Bonds5

About ethyl 4-[[2-(methoxycarbonylamino)-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzoate

ethyl 4-[[2-(methoxycarbonylamino)-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzoate (PubChem CID 135797455) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is ethyl 4-[[2-(methoxycarbonylamino)-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(methoxycarbonylamino)-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzoate
PubChem CID135797455
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Nameethyl 4-[[2-(methoxycarbonylamino)-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2c(C)cc3nc(NC(=O)OC)[nH]c(=O)c32)cc1
InChIInChI=1S/C19H20N4O5/c1-4-28-17(25)13-7-5-12(6-8-13)10-23-11(2)9-14-15(23)16(24)21-18(20-14)22-19(26)27-3/h5-9H,4,10H2,1-3H3,(H2,20,21,22,24,26)
InChIKeyBFORLBPPLFJTCQ-UHFFFAOYSA-N
XLogP2.44
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-(methoxycarbonylamino)-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(methoxycarbonylamino)-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[2-(methoxycarbonylamino)-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzoate (CID 135797455) is ethyl 4-[[2-(methoxycarbonylamino)-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-(methoxycarbonylamino)-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[2-(methoxycarbonylamino)-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzoate is CCOC(=O)c1ccc(Cn2c(C)cc3nc(NC(=O)OC)[nH]c(=O)c32)cc1.
What is the InChIKey of ethyl 4-[[2-(methoxycarbonylamino)-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzoate?
The InChIKey is BFORLBPPLFJTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-4-28-17(25)13-7-5-12(6-8-13)10-23-11(2)9-14-15(23)16(24)21-18(20-14)22-19(26)27-3/h5-9H,4,10H2,1-3H3,(H2,20,21,22,24,26).
What are the key properties of ethyl 4-[[2-(methoxycarbonylamino)-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzoate?
ethyl 4-[[2-(methoxycarbonylamino)-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzoate has a molecular weight of 384.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(methoxycarbonylamino)-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzoate is sourced from PubChem (CID 135797455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).