(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate

C22H29N5O4 — CID 30280139

IUPAC(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cccc(N(C)C)c1)n2CCC
InChIInChI=1S/C22H29N5O4/c1-5-7-12-27-19-18(20(28)24-22(27)30)26(11-6-2)17(23-19)14-31-21(29)15-9-8-10-16(13-15)25(3)4/h8-10,13H,5-7,11-12,14H2,1-4H3,(H,24,28,30)
InChIKeyQPYQKFJODFERBN-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.52
Rot. Bonds9

About (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate (PubChem CID 30280139) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate
PubChem CID30280139
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cccc(N(C)C)c1)n2CCC
InChIInChI=1S/C22H29N5O4/c1-5-7-12-27-19-18(20(28)24-22(27)30)26(11-6-2)17(23-19)14-31-21(29)15-9-8-10-16(13-15)25(3)4/h8-10,13H,5-7,11-12,14H2,1-4H3,(H,24,28,30)
InChIKeyQPYQKFJODFERBN-UHFFFAOYSA-N
XLogP2.52
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 7506606
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
CID 7503927
(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 4-methylbenzoate
CID 18776681
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-4-carboxylate
CID 75442772
(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-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate
CID 4792928
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 5013899
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate
CID 46606539

Frequently Asked Questions

What is the IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate?
The IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate (CID 30280139) is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate.
What is the SMILES notation for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate?
The canonical SMILES for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cccc(N(C)C)c1)n2CCC.
What is the InChIKey of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate?
The InChIKey is QPYQKFJODFERBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-5-7-12-27-19-18(20(28)24-22(27)30)26(11-6-2)17(23-19)14-31-21(29)15-9-8-10-16(13-15)25(3)4/h8-10,13H,5-7,11-12,14H2,1-4H3,(H,24,28,30).
What are the key properties of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate?
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate has a molecular weight of 427.51 g/mol, XLogP of 2.52, 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 3-(dimethylamino)benzoate is sourced from PubChem (CID 30280139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).