3-[2-(2-aminophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)-7H-purine-2,6-dione

C18H21N9O2 — CID 18449430

IUPAC3-[2-(2-aminophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cc3nn[nH]n3)nc2n(CCc2ccccc2N)c1=O
InChIInChI=1S/C18H21N9O2/c1-2-8-27-17(28)15-16(21-13(20-15)10-14-22-24-25-23-14)26(18(27)29)9-7-11-5-3-4-6-12(11)19/h3-6H,2,7-10,19H2,1H3,(H,20,21)(H,22,23,24,25)
InChIKeyHUOFOWGAKVAKDL-UHFFFAOYSA-N
MW395.43 g/mol
LogP0.23
Rot. Bonds7

About 3-[2-(2-aminophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)-7H-purine-2,6-dione

3-[2-(2-aminophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)-7H-purine-2,6-dione (PubChem CID 18449430) has the molecular formula C18H21N9O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 3-[2-(2-aminophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-[2-(2-aminophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)-7H-purine-2,6-dione
PubChem CID18449430
Molecular FormulaC18H21N9O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Name3-[2-(2-aminophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cc3nn[nH]n3)nc2n(CCc2ccccc2N)c1=O
InChIInChI=1S/C18H21N9O2/c1-2-8-27-17(28)15-16(21-13(20-15)10-14-22-24-25-23-14)26(18(27)29)9-7-11-5-3-4-6-12(11)19/h3-6H,2,7-10,19H2,1H3,(H,20,21)(H,22,23,24,25)
InChIKeyHUOFOWGAKVAKDL-UHFFFAOYSA-N
XLogP0.23
TPSA153.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)-7H-purine-2,6-dione?
The IUPAC name of 3-[2-(2-aminophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)-7H-purine-2,6-dione (CID 18449430) is 3-[2-(2-aminophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-[2-(2-aminophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-[2-(2-aminophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(Cc3nn[nH]n3)nc2n(CCc2ccccc2N)c1=O.
What is the InChIKey of 3-[2-(2-aminophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)-7H-purine-2,6-dione?
The InChIKey is HUOFOWGAKVAKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9O2/c1-2-8-27-17(28)15-16(21-13(20-15)10-14-22-24-25-23-14)26(18(27)29)9-7-11-5-3-4-6-12(11)19/h3-6H,2,7-10,19H2,1H3,(H,20,21)(H,22,23,24,25).
What are the key properties of 3-[2-(2-aminophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)-7H-purine-2,6-dione?
3-[2-(2-aminophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)-7H-purine-2,6-dione has a molecular weight of 395.43 g/mol, XLogP of 0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 18449430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).