[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-(2-pyridin-2-ylethyl)carbamate

C18H20N4O5 — CID 502185

IUPAC[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-(2-pyridin-2-ylethyl)carbamate
SMILESCc1cn([C@H]2C=C[C@@H](COC(=O)NCCc3ccccn3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20N4O5/c1-12-10-22(17(24)21-16(12)23)15-6-5-14(27-15)11-26-18(25)20-9-7-13-4-2-3-8-19-13/h2-6,8,10,14-15H,7,9,11H2,1H3,(H,20,25)(H,21,23,24)/t14-,15+/m0/s1
InChIKeyADPZJEQZSZKBDJ-LSDHHAIUSA-N
MW372.38 g/mol
LogP0.66
Rot. Bonds6

About [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-(2-pyridin-2-ylethyl)carbamate

[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-(2-pyridin-2-ylethyl)carbamate (PubChem CID 502185) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-(2-pyridin-2-ylethyl)carbamate.

Molecular Properties

Compound Name[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-(2-pyridin-2-ylethyl)carbamate
PubChem CID502185
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-(2-pyridin-2-ylethyl)carbamate
SMILESCc1cn([C@H]2C=C[C@@H](COC(=O)NCCc3ccccn3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20N4O5/c1-12-10-22(17(24)21-16(12)23)15-6-5-14(27-15)11-26-18(25)20-9-7-13-4-2-3-8-19-13/h2-6,8,10,14-15H,7,9,11H2,1H3,(H,20,25)(H,21,23,24)/t14-,15+/m0/s1
InChIKeyADPZJEQZSZKBDJ-LSDHHAIUSA-N
XLogP0.66
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-(2-pyridin-2-ylethyl)carbamate?
The IUPAC name of [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-(2-pyridin-2-ylethyl)carbamate (CID 502185) is [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-(2-pyridin-2-ylethyl)carbamate.
What is the SMILES notation for [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-(2-pyridin-2-ylethyl)carbamate?
The canonical SMILES for [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-(2-pyridin-2-ylethyl)carbamate is Cc1cn([C@H]2C=C[C@@H](COC(=O)NCCc3ccccn3)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-(2-pyridin-2-ylethyl)carbamate?
The InChIKey is ADPZJEQZSZKBDJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-12-10-22(17(24)21-16(12)23)15-6-5-14(27-15)11-26-18(25)20-9-7-13-4-2-3-8-19-13/h2-6,8,10,14-15H,7,9,11H2,1H3,(H,20,25)(H,21,23,24)/t14-,15+/m0/s1.
What are the key properties of [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-(2-pyridin-2-ylethyl)carbamate?
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-(2-pyridin-2-ylethyl)carbamate has a molecular weight of 372.38 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-(2-pyridin-2-ylethyl)carbamate is sourced from PubChem (CID 502185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).