N-benzyl-1-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide

C25H35N3O4 — CID 170680205

IUPACN-benzyl-1-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide
SMILESCC(C)(C)C[C@H]1O[C@@H](n2cc(C(=O)NCc3ccccc3)c(=O)[nH]c2=O)CC1C(C)(C)C
InChIInChI=1S/C25H35N3O4/c1-24(2,3)13-19-18(25(4,5)6)12-20(32-19)28-15-17(22(30)27-23(28)31)21(29)26-14-16-10-8-7-9-11-16/h7-11,15,18-20H,12-14H2,1-6H3,(H,26,29)(H,27,30,31)/t18?,19-,20-/m1/s1
InChIKeyYSTHZZDLIFZGSU-FXJNCMGBSA-N
MW441.57 g/mol
LogP3.85
Rot. Bonds5

About N-benzyl-1-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide

N-benzyl-1-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 170680205) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is N-benzyl-1-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide
PubChem CID170680205
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC NameN-benzyl-1-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide
SMILESCC(C)(C)C[C@H]1O[C@@H](n2cc(C(=O)NCc3ccccc3)c(=O)[nH]c2=O)CC1C(C)(C)C
InChIInChI=1S/C25H35N3O4/c1-24(2,3)13-19-18(25(4,5)6)12-20(32-19)28-15-17(22(30)27-23(28)31)21(29)26-14-16-10-8-7-9-11-16/h7-11,15,18-20H,12-14H2,1-6H3,(H,26,29)(H,27,30,31)/t18?,19-,20-/m1/s1
InChIKeyYSTHZZDLIFZGSU-FXJNCMGBSA-N
XLogP3.85
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-N-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 174181889
N-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide
CID 66988610
1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxo-N-[(4-phenylphenyl)methyl]pyrimidine-5-carboxamide
CID 174190891
[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 53363638
2-fluoro-N-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]benzamide
CID 57203334
N-[[5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-methylbenzamide
CID 21158116
N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-fluorobenzamide
CID 57002143
N-(6-aminohexyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide
CID 123895707
[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[5-(naphthalen-2-ylmethylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] hypofluorite
CID 134227330
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-5-carboxamide
CID 70667422
3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(3-phenylpropyl)propanamide
CID 51360174
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-1-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide (CID 170680205) is N-benzyl-1-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-1-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-1-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide is CC(C)(C)C[C@H]1O[C@@H](n2cc(C(=O)NCc3ccccc3)c(=O)[nH]c2=O)CC1C(C)(C)C.
What is the InChIKey of N-benzyl-1-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is YSTHZZDLIFZGSU-FXJNCMGBSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-24(2,3)13-19-18(25(4,5)6)12-20(32-19)28-15-17(22(30)27-23(28)31)21(29)26-14-16-10-8-7-9-11-16/h7-11,15,18-20H,12-14H2,1-6H3,(H,26,29)(H,27,30,31)/t18?,19-,20-/m1/s1.
What are the key properties of N-benzyl-1-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide?
N-benzyl-1-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 441.57 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 170680205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).