methyl 4-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzoate

C19H22N4O5 — CID 2910697

IUPACmethyl 4-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzoate
SMILESCCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H22N4O5/c1-5-6-11-23-14-15(21(2)19(26)22(3)16(14)24)20-18(23)28-13-9-7-12(8-10-13)17(25)27-4/h7-10H,5-6,11H2,1-4H3
InChIKeyNHZZALCSHWXWAT-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.81
Rot. Bonds6

About methyl 4-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzoate

methyl 4-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzoate (PubChem CID 2910697) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is methyl 4-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 4-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzoate
PubChem CID2910697
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Namemethyl 4-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzoate
SMILESCCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H22N4O5/c1-5-6-11-23-14-15(21(2)19(26)22(3)16(14)24)20-18(23)28-13-9-7-12(8-10-13)17(25)27-4/h7-10H,5-6,11H2,1-4H3
InChIKeyNHZZALCSHWXWAT-UHFFFAOYSA-N
XLogP1.81
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 5311037
CID 5311037
CID 6448585
CID 6448585
CID 6448862
CID 6448862
CID 5379806
CID 5379806
CID 6448584
CID 6448584
CID 6448779
CID 6448779
CID 6448781
CID 6448781
CID 6448794
CID 6448794
CID 6448854
CID 6448854
CID 5462119
CID 5462119
CID 658198
CID 658198
CID 5379389
CID 5379389

Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzoate?
The IUPAC name of methyl 4-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzoate (CID 2910697) is methyl 4-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzoate.
What is the SMILES notation for methyl 4-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzoate?
The canonical SMILES for methyl 4-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzoate is CCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of methyl 4-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzoate?
The InChIKey is NHZZALCSHWXWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-5-6-11-23-14-15(21(2)19(26)22(3)16(14)24)20-18(23)28-13-9-7-12(8-10-13)17(25)27-4/h7-10H,5-6,11H2,1-4H3.
What are the key properties of methyl 4-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzoate?
methyl 4-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzoate has a molecular weight of 386.41 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzoate is sourced from PubChem (CID 2910697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).