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

C22H20N6O6 — CID 170645975

IUPACmethyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3nc(C(=O)Nc4cnoc4)c(O)c(=O)n3C)n(C3CCC3)c2c1
InChIInChI=1S/C22H20N6O6/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/h6-10,13,29H,3-5H2,1-2H3,(H,24,30)
InChIKeyNVLLKQRCWLSZGC-UHFFFAOYSA-N
MW464.44 g/mol
LogP2.25
Rot. Bonds5

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

methyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate (PubChem CID 170645975) has the molecular formula C22H20N6O6 and a molecular weight of 464.44 g/mol. Its IUPAC name is methyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate
PubChem CID170645975
Molecular FormulaC22H20N6O6
Molecular Weight464.44 g/mol
Exact Mass464.14
IUPAC Namemethyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3nc(C(=O)Nc4cnoc4)c(O)c(=O)n3C)n(C3CCC3)c2c1
InChIInChI=1S/C22H20N6O6/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/h6-10,13,29H,3-5H2,1-2H3,(H,24,30)
InChIKeyNVLLKQRCWLSZGC-UHFFFAOYSA-N
XLogP2.25
TPSA154.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Related Compounds

2-[1-cyclobutyl-6-(1,3-oxazol-2-yl)benzimidazol-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170646037
2-[1-cyclobutyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
CID 170646070
5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxo-2-pyridin-2-ylpyrimidine-4-carboxamide
CID 146664900
tert-butyl 3-cyclobutyl-2-(5-ethoxy-4-ethoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)benzimidazole-5-carboxylate
CID 170646106
2-[(3S,6S)-1-(3,4-dichlorobenzoyl)-6-methylpiperidin-3-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 146665717
2-[1-(4-chlorobenzoyl)piperidin-3-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 146665378
5-hydroxy-1-methyl-2-(3-methyl-5-morpholin-4-ylphenyl)-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 146664796
2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carboxamide
CID 170646759
5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxo-2-[1-(1-phenylethyl)piperidin-3-yl]pyrimidine-4-carboxamide
CID 172693364
2-[(1S,2R)-1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944801
2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 170645924
2-[(1R,2S)-1-(2-cyano-5-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944687

Frequently Asked Questions

What is the IUPAC name of 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 methyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate (CID 170645975) is 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 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 methyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(-c3nc(C(=O)Nc4cnoc4)c(O)c(=O)n3C)n(C3CCC3)c2c1.
What is the InChIKey of methyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate?
The InChIKey is NVLLKQRCWLSZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O6/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/h6-10,13,29H,3-5H2,1-2H3,(H,24,30).
What are the key properties of methyl 3-cyclobutyl-2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]benzimidazole-5-carboxylate?
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 464.44 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 170645975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).