(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate

C21H27N5O4 — CID 7506606

IUPAC(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cccc(N(C)C)c1)n2CC
InChIInChI=1S/C21H27N5O4/c1-5-7-11-26-18-17(19(27)23-21(26)29)25(6-2)16(22-18)13-30-20(28)14-9-8-10-15(12-14)24(3)4/h8-10,12H,5-7,11,13H2,1-4H3,(H,23,27,29)
InChIKeyNFRPQGOLNZBINZ-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.13
Rot. Bonds8

About (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate (PubChem CID 7506606) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate
PubChem CID7506606
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cccc(N(C)C)c1)n2CC
InChIInChI=1S/C21H27N5O4/c1-5-7-11-26-18-17(19(27)23-21(26)29)25(6-2)16(22-18)13-30-20(28)14-9-8-10-15(12-14)24(3)4/h8-10,12H,5-7,11,13H2,1-4H3,(H,23,27,29)
InChIKeyNFRPQGOLNZBINZ-UHFFFAOYSA-N
XLogP2.13
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 30280139
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
CID 7503927
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46609827
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 46827713
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate
CID 46606539
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methylthiophene-2-carboxylate
CID 7503940
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 6-chloropyridine-3-carboxylate
CID 30280136
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-methyl-6-nitrobenzoate
CID 55459593
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55401912

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate?
The IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate (CID 7506606) is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate.
What is the SMILES notation for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate?
The canonical SMILES for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cccc(N(C)C)c1)n2CC.
What is the InChIKey of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate?
The InChIKey is NFRPQGOLNZBINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-5-7-11-26-18-17(19(27)23-21(26)29)25(6-2)16(22-18)13-30-20(28)14-9-8-10-15(12-14)24(3)4/h8-10,12H,5-7,11,13H2,1-4H3,(H,23,27,29).
What are the key properties of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate?
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate has a molecular weight of 413.48 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate is sourced from PubChem (CID 7506606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).