(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H25N5O5 — CID 7503969

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1[nH]c(C)c(C(C)=O)c1C)n2C
InChIInChI=1S/C20H25N5O5/c1-6-7-8-25-17-16(18(27)23-20(25)29)24(5)13(22-17)9-30-19(28)15-10(2)14(12(4)26)11(3)21-15/h21H,6-9H2,1-5H3,(H,23,27,29)
InChIKeyBWKLQADHYJZBRK-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.73
Rot. Bonds7

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 7503969) has the molecular formula C20H25N5O5 and a molecular weight of 415.45 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID7503969
Molecular FormulaC20H25N5O5
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1[nH]c(C)c(C(C)=O)c1C)n2C
InChIInChI=1S/C20H25N5O5/c1-6-7-8-25-17-16(18(27)23-20(25)29)24(5)13(22-17)9-30-19(28)15-10(2)14(12(4)26)11(3)21-15/h21H,6-9H2,1-5H3,(H,23,27,29)
InChIKeyBWKLQADHYJZBRK-UHFFFAOYSA-N
XLogP1.73
TPSA131.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 7503969) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1[nH]c(C)c(C(C)=O)c1C)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is BWKLQADHYJZBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5/c1-6-7-8-25-17-16(18(27)23-20(25)29)24(5)13(22-17)9-30-19(28)15-10(2)14(12(4)26)11(3)21-15/h21H,6-9H2,1-5H3,(H,23,27,29).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7503969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).