3-(1-bicyclo[1.1.1]pentanyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide

C22H19N7O5 — CID 170645912

IUPAC3-(1-bicyclo[1.1.1]pentanyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide
SMILESCn1c(-c2nc3ccc(C(N)=O)cc3n2C23CC(C2)C3)nc(C(=O)Nc2cnoc2)c(O)c1=O
InChIInChI=1S/C22H19N7O5/c1-28-18(27-15(16(30)21(28)33)20(32)25-12-8-24-34-9-12)19-26-13-3-2-11(17(23)31)4-14(13)29(19)22-5-10(6-22)7-22/h2-4,8-10,30H,5-7H2,1H3,(H2,23,31)(H,25,32)
InChIKeyFEDGNJNMZALYOH-UHFFFAOYSA-N
MW461.44 g/mol
LogP1.35
Rot. Bonds5

About 3-(1-bicyclo[1.1.1]pentanyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide

3-(1-bicyclo[1.1.1]pentanyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide (PubChem CID 170645912) has the molecular formula C22H19N7O5 and a molecular weight of 461.44 g/mol. Its IUPAC name is 3-(1-bicyclo[1.1.1]pentanyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-(1-bicyclo[1.1.1]pentanyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide
PubChem CID170645912
Molecular FormulaC22H19N7O5
Molecular Weight461.44 g/mol
Exact Mass461.14
IUPAC Name3-(1-bicyclo[1.1.1]pentanyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide
SMILESCn1c(-c2nc3ccc(C(N)=O)cc3n2C23CC(C2)C3)nc(C(=O)Nc2cnoc2)c(O)c1=O
InChIInChI=1S/C22H19N7O5/c1-28-18(27-15(16(30)21(28)33)20(32)25-12-8-24-34-9-12)19-26-13-3-2-11(17(23)31)4-14(13)29(19)22-5-10(6-22)7-22/h2-4,8-10,30H,5-7H2,1H3,(H2,23,31)(H,25,32)
InChIKeyFEDGNJNMZALYOH-UHFFFAOYSA-N
XLogP1.35
TPSA171.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-(1-bicyclo[1.1.1]pentanyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-bicyclo[1.1.1]pentanyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide?
The IUPAC name of 3-(1-bicyclo[1.1.1]pentanyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide (CID 170645912) is 3-(1-bicyclo[1.1.1]pentanyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 3-(1-bicyclo[1.1.1]pentanyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 3-(1-bicyclo[1.1.1]pentanyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide is Cn1c(-c2nc3ccc(C(N)=O)cc3n2C23CC(C2)C3)nc(C(=O)Nc2cnoc2)c(O)c1=O.
What is the InChIKey of 3-(1-bicyclo[1.1.1]pentanyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide?
The InChIKey is FEDGNJNMZALYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O5/c1-28-18(27-15(16(30)21(28)33)20(32)25-12-8-24-34-9-12)19-26-13-3-2-11(17(23)31)4-14(13)29(19)22-5-10(6-22)7-22/h2-4,8-10,30H,5-7H2,1H3,(H2,23,31)(H,25,32).
What are the key properties of 3-(1-bicyclo[1.1.1]pentanyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide?
3-(1-bicyclo[1.1.1]pentanyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bicyclo[1.1.1]pentanyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 170645912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).