1-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide

C21H19N7O5 — CID 170645930

IUPAC1-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide
SMILESCn1c(-c2nc3cc(C(N)=O)ccc3n2C2CCC2)nc(C(=O)Nc2cnoc2)c(O)c1=O
InChIInChI=1S/C21H19N7O5/c1-27-18(26-15(16(29)21(27)32)20(31)24-11-8-23-33-9-11)19-25-13-7-10(17(22)30)5-6-14(13)28(19)12-3-2-4-12/h5-9,12,29H,2-4H2,1H3,(H2,22,30)(H,24,31)
InChIKeyJOOMTBDVEKMBCK-UHFFFAOYSA-N
MW449.43 g/mol
LogP1.57
Rot. Bonds5

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

1-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide (PubChem CID 170645930) has the molecular formula C21H19N7O5 and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide
PubChem CID170645930
Molecular FormulaC21H19N7O5
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC Name1-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide
SMILESCn1c(-c2nc3cc(C(N)=O)ccc3n2C2CCC2)nc(C(=O)Nc2cnoc2)c(O)c1=O
InChIInChI=1S/C21H19N7O5/c1-27-18(26-15(16(29)21(27)32)20(31)24-11-8-23-33-9-11)19-25-13-7-10(17(22)30)5-6-14(13)28(19)12-3-2-4-12/h5-9,12,29H,2-4H2,1H3,(H2,22,30)(H,24,31)
InChIKeyJOOMTBDVEKMBCK-UHFFFAOYSA-N
XLogP1.57
TPSA171.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide?
The IUPAC name of 1-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide (CID 170645930) is 1-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide is Cn1c(-c2nc3cc(C(N)=O)ccc3n2C2CCC2)nc(C(=O)Nc2cnoc2)c(O)c1=O.
What is the InChIKey of 1-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide?
The InChIKey is JOOMTBDVEKMBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O5/c1-27-18(26-15(16(29)21(27)32)20(31)24-11-8-23-33-9-11)19-25-13-7-10(17(22)30)5-6-14(13)28(19)12-3-2-4-12/h5-9,12,29H,2-4H2,1H3,(H2,22,30)(H,24,31).
What are the key properties of 1-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide?
1-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide has a molecular weight of 449.43 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 170645930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).