N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide

C23H33N5O7S — CID 24687930

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
SMILESCOCCN(C(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C23H33N5O7S/c1-15(2)14-28-20(24)19(21(29)25-23(28)31)27(9-10-34-4)22(30)17-6-5-16(3)18(13-17)36(32,33)26-7-11-35-12-8-26/h5-6,13,15H,7-12,14,24H2,1-4H3,(H,25,29,31)
InChIKeyZLBPRURXXGOLCH-UHFFFAOYSA-N
MW523.61 g/mol
LogP0.40
Rot. Bonds9

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 24687930) has the molecular formula C23H33N5O7S and a molecular weight of 523.61 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
PubChem CID24687930
Molecular FormulaC23H33N5O7S
Molecular Weight523.61 g/mol
Exact Mass523.21
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
SMILESCOCCN(C(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C23H33N5O7S/c1-15(2)14-28-20(24)19(21(29)25-23(28)31)27(9-10-34-4)22(30)17-6-5-16(3)18(13-17)36(32,33)26-7-11-35-12-8-26/h5-6,13,15H,7-12,14,24H2,1-4H3,(H,25,29,31)
InChIKeyZLBPRURXXGOLCH-UHFFFAOYSA-N
XLogP0.40
TPSA157.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide (CID 24687930) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide is COCCN(C(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is ZLBPRURXXGOLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O7S/c1-15(2)14-28-20(24)19(21(29)25-23(28)31)27(9-10-34-4)22(30)17-6-5-16(3)18(13-17)36(32,33)26-7-11-35-12-8-26/h5-6,13,15H,7-12,14,24H2,1-4H3,(H,25,29,31).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 523.61 g/mol, XLogP of 0.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 24687930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).