(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C20H23BrN4O5 — CID 6211981

IUPAC(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/c1ccc(Br)o1)n2CCC
InChIInChI=1S/C20H23BrN4O5/c1-3-5-11-25-18-17(19(27)23-20(25)28)24(10-4-2)15(22-18)12-29-16(26)9-7-13-6-8-14(21)30-13/h6-9H,3-5,10-12H2,1-2H3,(H,23,27,28)/b9-7+
InChIKeyVVFQPLMQUGFHBJ-VQHVLOKHSA-N
MW479.33 g/mol
LogP3.21
Rot. Bonds9

About (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 6211981) has the molecular formula C20H23BrN4O5 and a molecular weight of 479.33 g/mol. Its IUPAC name is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID6211981
Molecular FormulaC20H23BrN4O5
Molecular Weight479.33 g/mol
Exact Mass478.09
IUPAC Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/c1ccc(Br)o1)n2CCC
InChIInChI=1S/C20H23BrN4O5/c1-3-5-11-25-18-17(19(27)23-20(25)28)24(10-4-2)15(22-18)12-29-16(26)9-7-13-6-8-14(21)30-13/h6-9H,3-5,10-12H2,1-2H3,(H,23,27,28)/b9-7+
InChIKeyVVFQPLMQUGFHBJ-VQHVLOKHSA-N
XLogP3.21
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate
CID 97357650
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate
CID 75362756
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7504022
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 46827900
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate
CID 7503987
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 6-chloropyridine-3-carboxylate
CID 30280136
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate
CID 4792928
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate
CID 97098666
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate
CID 4881060
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 30280139

Frequently Asked Questions

What is the IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 6211981) is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/c1ccc(Br)o1)n2CCC.
What is the InChIKey of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is VVFQPLMQUGFHBJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H23BrN4O5/c1-3-5-11-25-18-17(19(27)23-20(25)28)24(10-4-2)15(22-18)12-29-16(26)9-7-13-6-8-14(21)30-13/h6-9H,3-5,10-12H2,1-2H3,(H,23,27,28)/b9-7+.
What are the key properties of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 479.33 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 6211981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).