2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide

C24H23ClN4O4 — CID 4784701

IUPAC2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide
SMILESCn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)C2CC(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN4O4/c1-28-23(32)20-18(13-19(30)26-12-11-15-7-9-17(25)10-8-15)22(31)27-21(20)29(24(28)33)14-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,26,30)(H,27,31)
InChIKeyMOMDJOPXVFBUTI-UHFFFAOYSA-N
MW466.93 g/mol
LogP2.03
Rot. Bonds7

About 2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide

2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide (PubChem CID 4784701) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is 2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide
PubChem CID4784701
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Name2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide
SMILESCn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)C2CC(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN4O4/c1-28-23(32)20-18(13-19(30)26-12-11-15-7-9-17(25)10-8-15)22(31)27-21(20)29(24(28)33)14-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,26,30)(H,27,31)
InChIKeyMOMDJOPXVFBUTI-UHFFFAOYSA-N
XLogP2.03
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide?
The IUPAC name of 2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide (CID 4784701) is 2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide is Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)C2CC(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of 2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide?
The InChIKey is MOMDJOPXVFBUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4/c1-28-23(32)20-18(13-19(30)26-12-11-15-7-9-17(25)10-8-15)22(31)27-21(20)29(24(28)33)14-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,26,30)(H,27,31).
What are the key properties of 2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide?
2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide has a molecular weight of 466.93 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 4784701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).