3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione

C20H21N5O3 — CID 38295649

IUPAC3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC(=O)N1CC=C(c3ccccc3)CC1)c(=O)n2C
InChIInChI=1S/C20H21N5O3/c1-22-13-21-18-17(22)19(27)25(20(28)23(18)2)12-16(26)24-10-8-15(9-11-24)14-6-4-3-5-7-14/h3-8,13H,9-12H2,1-2H3
InChIKeyRRLVAKXNQGDDJP-UHFFFAOYSA-N
MW379.42 g/mol
LogP0.75
Rot. Bonds3

About 3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione

3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione (PubChem CID 38295649) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione
PubChem CID38295649
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC(=O)N1CC=C(c3ccccc3)CC1)c(=O)n2C
InChIInChI=1S/C20H21N5O3/c1-22-13-21-18-17(22)19(27)25(20(28)23(18)2)12-16(26)24-10-8-15(9-11-24)14-6-4-3-5-7-14/h3-8,13H,9-12H2,1-2H3
InChIKeyRRLVAKXNQGDDJP-UHFFFAOYSA-N
XLogP0.75
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione (CID 38295649) is 3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione is Cn1cnc2c1c(=O)n(CC(=O)N1CC=C(c3ccccc3)CC1)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione?
The InChIKey is RRLVAKXNQGDDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-22-13-21-18-17(22)19(27)25(20(28)23(18)2)12-16(26)24-10-8-15(9-11-24)14-6-4-3-5-7-14/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione?
3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione has a molecular weight of 379.42 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione is sourced from PubChem (CID 38295649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).