3-cyclobutyl-2-(5-hydroxy-1-methyl-6-oxo-4-propanoylpyrimidin-2-yl)benzimidazole-5-carboxamide;hydroxylamine;methyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate

C42H44N12O11 — CID 170645973

IUPAC3-cyclobutyl-2-(5-hydroxy-1-methyl-6-oxo-4-propanoylpyrimidin-2-yl)benzimidazole-5-carboxamide;hydroxylamine;methyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate
SMILESCCC(=O)c1nc(-c2nc3ccc(C(N)=O)cc3n2C2CCC2)n(C)c(=O)c1O.COC(=O)c1ccc2nc(-c3nc(C(=O)Nc4cnoc4)c(O)c(=O)n3C)n(C3CCC3)c2c1.NO
InChIInChI=1S/C22H20N6O6.C20H21N5O4.H3NO/c1-27-18(26-16(17(29)21(27)31)20(30)24-12-9-23-34-10-12)19-25-14-7-6-11(22(32)33-2)8-15(14)28(19)13-4-3-5-13;1-3-14(26)15-16(27)20(29)24(2)18(23-15)19-22-12-8-7-10(17(21)28)9-13(12)25(19)11-5-4-6-11;1-2/h6-10,13,29H,3-5H2,1-2H3,(H,24,30);7-9,11,27H,3-6H2,1-2H3,(H2,21,28);2H,1H2
InChIKeyLSDUFXAVYIYVSA-UHFFFAOYSA-N
MW892.89 g/mol
LogP3.51
Rot. Bonds10

About 3-cyclobutyl-2-(5-hydroxy-1-methyl-6-oxo-4-propanoylpyrimidin-2-yl)benzimidazole-5-carboxamide;hydroxylamine;methyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate

3-cyclobutyl-2-(5-hydroxy-1-methyl-6-oxo-4-propanoylpyrimidin-2-yl)benzimidazole-5-carboxamide;hydroxylamine;methyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate (PubChem CID 170645973) has the molecular formula C42H44N12O11 and a molecular weight of 892.89 g/mol. Its IUPAC name is 3-cyclobutyl-2-(5-hydroxy-1-methyl-6-oxo-4-propanoylpyrimidin-2-yl)benzimidazole-5-carboxamide;hydroxylamine;methyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Name3-cyclobutyl-2-(5-hydroxy-1-methyl-6-oxo-4-propanoylpyrimidin-2-yl)benzimidazole-5-carboxamide;hydroxylamine;methyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate
PubChem CID170645973
Molecular FormulaC42H44N12O11
Molecular Weight892.89 g/mol
Exact Mass892.33
IUPAC Name3-cyclobutyl-2-(5-hydroxy-1-methyl-6-oxo-4-propanoylpyrimidin-2-yl)benzimidazole-5-carboxamide;hydroxylamine;methyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate
SMILESCCC(=O)c1nc(-c2nc3ccc(C(N)=O)cc3n2C2CCC2)n(C)c(=O)c1O.COC(=O)c1ccc2nc(-c3nc(C(=O)Nc4cnoc4)c(O)c(=O)n3C)n(C3CCC3)c2c1.NO
InChIInChI=1S/C22H20N6O6.C20H21N5O4.H3NO/c1-27-18(26-16(17(29)21(27)31)20(30)24-12-9-23-34-10-12)19-25-14-7-6-11(22(32)33-2)8-15(14)28(19)13-4-3-5-13;1-3-14(26)15-16(27)20(29)24(2)18(23-15)19-22-12-8-7-10(17(21)28)9-13(12)25(19)11-5-4-6-11;1-2/h6-10,13,29H,3-5H2,1-2H3,(H,24,30);7-9,11,27H,3-6H2,1-2H3,(H2,21,28);2H,1H2
InChIKeyLSDUFXAVYIYVSA-UHFFFAOYSA-N
XLogP3.51
TPSA333.72 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.89
LogP ≤ 53.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyclobutyl-N-(2,2-difluoroethyl)-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide
CID 170645980
Tert-butyl 2-[[5-(hydroxymethyl)-2-(1,2-oxazole-5-carbonylamino)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 90045235
(R)-tert-butyl 2-((5-(hydroxymethyl)-2-(isoxazole-5-carboxamido)-1H-benzo[d]imidazol-1-yl)methyl)pyrrolidine-1-carboxylate
CID 90045236
Methyl 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-2-(1,2-oxazole-5-carbonylamino)benzimidazole-5-carboxylate
CID 90045498
(R)-methyl 1-((1-(tert-butoxycarbonyl)pyrrolidin-2-yl)methyl)-2-(isoxazole-5-carboxamido)-1H-benzo[d]imidazole-5-carboxylate
CID 90045499
N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide;prop-2-enoyl chloride
CID 158112252
N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3-hydroxycyclobutyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one
CID 160651738
(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3-hydroxycyclobutyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one
CID 160651739
Tert-butyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate
CID 170645899
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
1-Cyclobutyl-2-[5-ethoxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide
CID 170645913
1-Cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxamide
CID 170645930

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-(5-hydroxy-1-methyl-6-oxo-4-propanoylpyrimidin-2-yl)benzimidazole-5-carboxamide;hydroxylamine;methyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate?
The IUPAC name of 3-cyclobutyl-2-(5-hydroxy-1-methyl-6-oxo-4-propanoylpyrimidin-2-yl)benzimidazole-5-carboxamide;hydroxylamine;methyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate (CID 170645973) is 3-cyclobutyl-2-(5-hydroxy-1-methyl-6-oxo-4-propanoylpyrimidin-2-yl)benzimidazole-5-carboxamide;hydroxylamine;methyl 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 3-cyclobutyl-2-(5-hydroxy-1-methyl-6-oxo-4-propanoylpyrimidin-2-yl)benzimidazole-5-carboxamide;hydroxylamine;methyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate?
The canonical SMILES for 3-cyclobutyl-2-(5-hydroxy-1-methyl-6-oxo-4-propanoylpyrimidin-2-yl)benzimidazole-5-carboxamide;hydroxylamine;methyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate is CCC(=O)c1nc(-c2nc3ccc(C(N)=O)cc3n2C2CCC2)n(C)c(=O)c1O.COC(=O)c1ccc2nc(-c3nc(C(=O)Nc4cnoc4)c(O)c(=O)n3C)n(C3CCC3)c2c1.NO.
What is the InChIKey of 3-cyclobutyl-2-(5-hydroxy-1-methyl-6-oxo-4-propanoylpyrimidin-2-yl)benzimidazole-5-carboxamide;hydroxylamine;methyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate?
The InChIKey is LSDUFXAVYIYVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O6.C20H21N5O4.H3NO/c1-27-18(26-16(17(29)21(27)31)20(30)24-12-9-23-34-10-12)19-25-14-7-6-11(22(32)33-2)8-15(14)28(19)13-4-3-5-13;1-3-14(26)15-16(27)20(29)24(2)18(23-15)19-22-12-8-7-10(17(21)28)9-13(12)25(19)11-5-4-6-11;1-2/h6-10,13,29H,3-5H2,1-2H3,(H,24,30);7-9,11,27H,3-6H2,1-2H3,(H2,21,28);2H,1H2.
What are the key properties of 3-cyclobutyl-2-(5-hydroxy-1-methyl-6-oxo-4-propanoylpyrimidin-2-yl)benzimidazole-5-carboxamide;hydroxylamine;methyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate?
3-cyclobutyl-2-(5-hydroxy-1-methyl-6-oxo-4-propanoylpyrimidin-2-yl)benzimidazole-5-carboxamide;hydroxylamine;methyl 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 892.89 g/mol, XLogP of 3.51, 10 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-(5-hydroxy-1-methyl-6-oxo-4-propanoylpyrimidin-2-yl)benzimidazole-5-carboxamide;hydroxylamine;methyl 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 170645973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).