tert-butyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate

C25H26N6O6 — CID 170645899

IUPACtert-butyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate
SMILESCn1c(-c2nc3ccc(C(=O)OC(C)(C)C)cc3n2C2CCC2)nc(C(=O)Nc2cnoc2)c(O)c1=O
InChIInChI=1S/C25H26N6O6/c1-25(2,3)37-24(35)13-8-9-16-17(10-13)31(15-6-5-7-15)21(28-16)20-29-18(19(32)23(34)30(20)4)22(33)27-14-11-26-36-12-14/h8-12,15,32H,5-7H2,1-4H3,(H,27,33)
InChIKeyLMLNKPGEVFSTPZ-UHFFFAOYSA-N
MW506.52 g/mol
LogP3.42
Rot. Bonds5

About tert-butyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate

tert-butyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate (PubChem CID 170645899) has the molecular formula C25H26N6O6 and a molecular weight of 506.52 g/mol. Its IUPAC name is tert-butyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate
PubChem CID170645899
Molecular FormulaC25H26N6O6
Molecular Weight506.52 g/mol
Exact Mass506.19
IUPAC Nametert-butyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate
SMILESCn1c(-c2nc3ccc(C(=O)OC(C)(C)C)cc3n2C2CCC2)nc(C(=O)Nc2cnoc2)c(O)c1=O
InChIInChI=1S/C25H26N6O6/c1-25(2,3)37-24(35)13-8-9-16-17(10-13)31(15-6-5-7-15)21(28-16)20-29-18(19(32)23(34)30(20)4)22(33)27-14-11-26-36-12-14/h8-12,15,32H,5-7H2,1-4H3,(H,27,33)
InChIKeyLMLNKPGEVFSTPZ-UHFFFAOYSA-N
XLogP3.42
TPSA154.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate?
The IUPAC name of tert-butyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate (CID 170645899) is tert-butyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate is Cn1c(-c2nc3ccc(C(=O)OC(C)(C)C)cc3n2C2CCC2)nc(C(=O)Nc2cnoc2)c(O)c1=O.
What is the InChIKey of tert-butyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate?
The InChIKey is LMLNKPGEVFSTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O6/c1-25(2,3)37-24(35)13-8-9-16-17(10-13)31(15-6-5-7-15)21(28-16)20-29-18(19(32)23(34)30(20)4)22(33)27-14-11-26-36-12-14/h8-12,15,32H,5-7H2,1-4H3,(H,27,33).
What are the key properties of tert-butyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate?
tert-butyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate has a molecular weight of 506.52 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 170645899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).