cyclopropylmethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxyethyl carbonate

C27H31FN6O8 — CID 72948777

IUPACcyclopropylmethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxyethyl carbonate
SMILESCc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(OC(C)OC(=O)OCC3CC3)c(=O)n2C)o1
InChIInChI=1S/C27H31FN6O8/c1-14-32-33-23(40-14)22(36)31-27(3,4)25-30-19(21(35)29-12-16-8-10-18(28)11-9-16)20(24(37)34(25)5)41-15(2)42-26(38)39-13-17-6-7-17/h8-11,15,17H,6-7,12-13H2,1-5H3,(H,29,35)(H,31,36)
InChIKeyXSBPUGMAMAVFGV-UHFFFAOYSA-N
MW586.58 g/mol
LogP2.49
Rot. Bonds11

About cyclopropylmethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxyethyl carbonate

cyclopropylmethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxyethyl carbonate (PubChem CID 72948777) has the molecular formula C27H31FN6O8 and a molecular weight of 586.58 g/mol. Its IUPAC name is cyclopropylmethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxyethyl carbonate.

Molecular Properties

Compound Namecyclopropylmethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxyethyl carbonate
PubChem CID72948777
Molecular FormulaC27H31FN6O8
Molecular Weight586.58 g/mol
Exact Mass586.22
IUPAC Namecyclopropylmethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxyethyl carbonate
SMILESCc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(OC(C)OC(=O)OCC3CC3)c(=O)n2C)o1
InChIInChI=1S/C27H31FN6O8/c1-14-32-33-23(40-14)22(36)31-27(3,4)25-30-19(21(35)29-12-16-8-10-18(28)11-9-16)20(24(37)34(25)5)41-15(2)42-26(38)39-13-17-6-7-17/h8-11,15,17H,6-7,12-13H2,1-5H3,(H,29,35)(H,31,36)
InChIKeyXSBPUGMAMAVFGV-UHFFFAOYSA-N
XLogP2.49
TPSA176.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.58
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze cyclopropylmethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxyethyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxyethyl carbonate?
The IUPAC name of cyclopropylmethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxyethyl carbonate (CID 72948777) is cyclopropylmethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxyethyl carbonate.
What is the SMILES notation for cyclopropylmethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxyethyl carbonate?
The canonical SMILES for cyclopropylmethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxyethyl carbonate is Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(OC(C)OC(=O)OCC3CC3)c(=O)n2C)o1.
What is the InChIKey of cyclopropylmethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxyethyl carbonate?
The InChIKey is XSBPUGMAMAVFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O8/c1-14-32-33-23(40-14)22(36)31-27(3,4)25-30-19(21(35)29-12-16-8-10-18(28)11-9-16)20(24(37)34(25)5)41-15(2)42-26(38)39-13-17-6-7-17/h8-11,15,17H,6-7,12-13H2,1-5H3,(H,29,35)(H,31,36).
What are the key properties of cyclopropylmethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxyethyl carbonate?
cyclopropylmethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxyethyl carbonate has a molecular weight of 586.58 g/mol, XLogP of 2.49, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxyethyl carbonate is sourced from PubChem (CID 72948777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).