8-[3-(3-methoxyphenyl)prop-2-ynyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione

C20H21N5O3 — CID 155514248

IUPAC8-[3-(3-methoxyphenyl)prop-2-ynyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
SMILESCOc1cccc(C#CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)c1
InChIInChI=1S/C20H21N5O3/c1-22-18-17(19(26)23(2)20(22)27)25-11-10-24(13-16(25)21-18)9-5-7-14-6-4-8-15(12-14)28-3/h4,6,8,12H,9-11,13H2,1-3H3
InChIKeyKBNIBHPDMAYIOC-UHFFFAOYSA-N
MW379.42 g/mol
LogP0.31
Rot. Bonds2

About 8-[3-(3-methoxyphenyl)prop-2-ynyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione

8-[3-(3-methoxyphenyl)prop-2-ynyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione (PubChem CID 155514248) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 8-[3-(3-methoxyphenyl)prop-2-ynyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione.

Molecular Properties

Compound Name8-[3-(3-methoxyphenyl)prop-2-ynyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
PubChem CID155514248
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name8-[3-(3-methoxyphenyl)prop-2-ynyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
SMILESCOc1cccc(C#CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)c1
InChIInChI=1S/C20H21N5O3/c1-22-18-17(19(26)23(2)20(22)27)25-11-10-24(13-16(25)21-18)9-5-7-14-6-4-8-15(12-14)28-3/h4,6,8,12H,9-11,13H2,1-3H3
InChIKeyKBNIBHPDMAYIOC-UHFFFAOYSA-N
XLogP0.31
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(3-methoxyphenyl)prop-2-ynyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The IUPAC name of 8-[3-(3-methoxyphenyl)prop-2-ynyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione (CID 155514248) is 8-[3-(3-methoxyphenyl)prop-2-ynyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione.
What is the SMILES notation for 8-[3-(3-methoxyphenyl)prop-2-ynyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The canonical SMILES for 8-[3-(3-methoxyphenyl)prop-2-ynyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione is COc1cccc(C#CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)c1.
What is the InChIKey of 8-[3-(3-methoxyphenyl)prop-2-ynyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The InChIKey is KBNIBHPDMAYIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-22-18-17(19(26)23(2)20(22)27)25-11-10-24(13-16(25)21-18)9-5-7-14-6-4-8-15(12-14)28-3/h4,6,8,12H,9-11,13H2,1-3H3.
What are the key properties of 8-[3-(3-methoxyphenyl)prop-2-ynyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
8-[3-(3-methoxyphenyl)prop-2-ynyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione has a molecular weight of 379.42 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3-methoxyphenyl)prop-2-ynyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione is sourced from PubChem (CID 155514248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).