[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C19H21N5O6 — CID 3965681

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C
InChIInChI=1S/C19H21N5O6/c1-9-14(11(3)25)10(2)21-15(9)12(26)7-30-13(27)6-24-8-20-17-16(24)18(28)23(5)19(29)22(17)4/h8,21H,6-7H2,1-5H3
InChIKeyOCRFTPJHODDJMX-UHFFFAOYSA-N
MW415.41 g/mol
LogP0.01
Rot. Bonds6

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 3965681) has the molecular formula C19H21N5O6 and a molecular weight of 415.41 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID3965681
Molecular FormulaC19H21N5O6
Molecular Weight415.41 g/mol
Exact Mass415.15
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C
InChIInChI=1S/C19H21N5O6/c1-9-14(11(3)25)10(2)21-15(9)12(26)7-30-13(27)6-24-8-20-17-16(24)18(28)23(5)19(29)22(17)4/h8,21H,6-7H2,1-5H3
InChIKeyOCRFTPJHODDJMX-UHFFFAOYSA-N
XLogP0.01
TPSA138.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 3965681) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is OCRFTPJHODDJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6/c1-9-14(11(3)25)10(2)21-15(9)12(26)7-30-13(27)6-24-8-20-17-16(24)18(28)23(5)19(29)22(17)4/h8,21H,6-7H2,1-5H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 415.41 g/mol, XLogP of 0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 3965681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).