[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

C23H27ClN4O6 — CID 4875429

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3Cl)C2)c(=O)n(C)c1=O
InChIInChI=1S/C23H27ClN4O6/c1-13(2)9-28-20(25)19(21(31)26(3)23(28)33)17(29)12-34-22(32)15-8-18(30)27(11-15)10-14-6-4-5-7-16(14)24/h4-7,13,15H,8-12,25H2,1-3H3
InChIKeyDOFFVXZILVOGSF-UHFFFAOYSA-N
MW490.94 g/mol
LogP1.21
Rot. Bonds8

About [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 4875429) has the molecular formula C23H27ClN4O6 and a molecular weight of 490.94 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID4875429
Molecular FormulaC23H27ClN4O6
Molecular Weight490.94 g/mol
Exact Mass490.16
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3Cl)C2)c(=O)n(C)c1=O
InChIInChI=1S/C23H27ClN4O6/c1-13(2)9-28-20(25)19(21(31)26(3)23(28)33)17(29)12-34-22(32)15-8-18(30)27(11-15)10-14-6-4-5-7-16(14)24/h4-7,13,15H,8-12,25H2,1-3H3
InChIKeyDOFFVXZILVOGSF-UHFFFAOYSA-N
XLogP1.21
TPSA133.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 30826799
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] cyclopropanecarboxylate
CID 5014367
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 4025398
[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798617
6-amino-5-[2-[(2-chlorophenyl)methyl-methylamino]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 31374340
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 4832979
trans-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7777255
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861653
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (3S)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 41411855
[2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798516
[2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798500
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 3976756

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 4875429) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is CC(C)Cn1c(N)c(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3Cl)C2)c(=O)n(C)c1=O.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is DOFFVXZILVOGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O6/c1-13(2)9-28-20(25)19(21(31)26(3)23(28)33)17(29)12-34-22(32)15-8-18(30)27(11-15)10-14-6-4-5-7-16(14)24/h4-7,13,15H,8-12,25H2,1-3H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 490.94 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 4875429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).