1,3-dimethyl-7-[2-[1-phenylethyl(prop-2-ynyl)amino]ethyl]purine-2,6-dione

C20H23N5O2 — CID 110174469

IUPAC1,3-dimethyl-7-[2-[1-phenylethyl(prop-2-ynyl)amino]ethyl]purine-2,6-dione
SMILESC#CCN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)C(C)c1ccccc1
InChIInChI=1S/C20H23N5O2/c1-5-11-24(15(2)16-9-7-6-8-10-16)12-13-25-14-21-18-17(25)19(26)23(4)20(27)22(18)3/h1,6-10,14-15H,11-13H2,2-4H3
InChIKeyPQYKADRYVOVQHJ-UHFFFAOYSA-N
MW365.44 g/mol
LogP1.13
Rot. Bonds6

About 1,3-dimethyl-7-[2-[1-phenylethyl(prop-2-ynyl)amino]ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-[1-phenylethyl(prop-2-ynyl)amino]ethyl]purine-2,6-dione (PubChem CID 110174469) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-[1-phenylethyl(prop-2-ynyl)amino]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-[1-phenylethyl(prop-2-ynyl)amino]ethyl]purine-2,6-dione
PubChem CID110174469
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name1,3-dimethyl-7-[2-[1-phenylethyl(prop-2-ynyl)amino]ethyl]purine-2,6-dione
SMILESC#CCN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)C(C)c1ccccc1
InChIInChI=1S/C20H23N5O2/c1-5-11-24(15(2)16-9-7-6-8-10-16)12-13-25-14-21-18-17(25)19(26)23(4)20(27)22(18)3/h1,6-10,14-15H,11-13H2,2-4H3
InChIKeyPQYKADRYVOVQHJ-UHFFFAOYSA-N
XLogP1.13
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175748
7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175976
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-hydroxy-2-phenylpropanoate
CID 110180937
7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 28328
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride
CID 110174112
1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane
CID 3040789
7-[3-[benzyl(prop-2-enyl)amino]butyl]-1,3-dimethylpurine-2,6-dione
CID 110175756
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium
CID 6969275
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride
CID 44655607

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-[1-phenylethyl(prop-2-ynyl)amino]ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-[1-phenylethyl(prop-2-ynyl)amino]ethyl]purine-2,6-dione (CID 110174469) is 1,3-dimethyl-7-[2-[1-phenylethyl(prop-2-ynyl)amino]ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-[1-phenylethyl(prop-2-ynyl)amino]ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-[1-phenylethyl(prop-2-ynyl)amino]ethyl]purine-2,6-dione is C#CCN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)C(C)c1ccccc1.
What is the InChIKey of 1,3-dimethyl-7-[2-[1-phenylethyl(prop-2-ynyl)amino]ethyl]purine-2,6-dione?
The InChIKey is PQYKADRYVOVQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-5-11-24(15(2)16-9-7-6-8-10-16)12-13-25-14-21-18-17(25)19(26)23(4)20(27)22(18)3/h1,6-10,14-15H,11-13H2,2-4H3.
What are the key properties of 1,3-dimethyl-7-[2-[1-phenylethyl(prop-2-ynyl)amino]ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-[1-phenylethyl(prop-2-ynyl)amino]ethyl]purine-2,6-dione has a molecular weight of 365.44 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-[1-phenylethyl(prop-2-ynyl)amino]ethyl]purine-2,6-dione is sourced from PubChem (CID 110174469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).