N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C23H31N5O5S — CID 43049701

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOCCN(C(=O)C1CC(=O)N(c2ccc(SC)cc2)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C23H31N5O5S/c1-14(2)12-28-20(24)19(21(30)25-23(28)32)26(9-10-33-3)22(31)15-11-18(29)27(13-15)16-5-7-17(34-4)8-6-16/h5-8,14-15H,9-13,24H2,1-4H3,(H,25,30,32)
InChIKeyXNFYLRFJDDHYFP-UHFFFAOYSA-N
MW489.60 g/mol
LogP1.53
Rot. Bonds9

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 43049701) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID43049701
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOCCN(C(=O)C1CC(=O)N(c2ccc(SC)cc2)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C23H31N5O5S/c1-14(2)12-28-20(24)19(21(30)25-23(28)32)26(9-10-33-3)22(31)15-11-18(29)27(13-15)16-5-7-17(34-4)8-6-16/h5-8,14-15H,9-13,24H2,1-4H3,(H,25,30,32)
InChIKeyXNFYLRFJDDHYFP-UHFFFAOYSA-N
XLogP1.53
TPSA130.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 43024706
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-5-oxo-1-(4-propylphenyl)pyrrolidine-3-carboxamide
CID 43059539
(3S)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-(2,3-dimethylphenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 26183566
(3R)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-(2,3-dimethylphenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 26183567
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2,2-dichloro-N-(2-methoxyethyl)cyclopropane-1-carboxamide
CID 78779718
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 55556258
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 43059528
(3S)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26871798
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-(2-fluorophenyl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 43024714
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-chlorophenyl)-N-(2-methoxyethyl)acetamide
CID 26211603
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-benzyl-N-butyl-5-oxopyrrolidine-3-carboxamide
CID 42999835
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2,6-dichlorophenoxy)-N-(2-methoxyethyl)acetamide
CID 24684728

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 43049701) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is COCCN(C(=O)C1CC(=O)N(c2ccc(SC)cc2)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)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XNFYLRFJDDHYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-14(2)12-28-20(24)19(21(30)25-23(28)32)26(9-10-33-3)22(31)15-11-18(29)27(13-15)16-5-7-17(34-4)8-6-16/h5-8,14-15H,9-13,24H2,1-4H3,(H,25,30,32).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 43049701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).