1-methyl-3-prop-2-ynyl-9-(pyridin-3-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C18H18N6O2 — CID 72697788

IUPAC1-methyl-3-prop-2-ynyl-9-(pyridin-3-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccnc2)n(C)c1=O
InChIInChI=1S/C18H18N6O2/c1-3-8-24-16(25)14-15(21(2)18(24)26)20-17-22(9-5-10-23(14)17)12-13-6-4-7-19-11-13/h1,4,6-7,11H,5,8-10,12H2,2H3
InChIKeyVGXFESCMULLWNQ-UHFFFAOYSA-N
MW350.38 g/mol
LogP0.34
Rot. Bonds3

About 1-methyl-3-prop-2-ynyl-9-(pyridin-3-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

1-methyl-3-prop-2-ynyl-9-(pyridin-3-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 72697788) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 1-methyl-3-prop-2-ynyl-9-(pyridin-3-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-prop-2-ynyl-9-(pyridin-3-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID72697788
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name1-methyl-3-prop-2-ynyl-9-(pyridin-3-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccnc2)n(C)c1=O
InChIInChI=1S/C18H18N6O2/c1-3-8-24-16(25)14-15(21(2)18(24)26)20-17-22(9-5-10-23(14)17)12-13-6-4-7-19-11-13/h1,4,6-7,11H,5,8-10,12H2,2H3
InChIKeyVGXFESCMULLWNQ-UHFFFAOYSA-N
XLogP0.34
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.34
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 1-methyl-3-prop-2-ynyl-9-(pyridin-3-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-prop-2-ynyl-9-(pyridin-3-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 72697788) is 1-methyl-3-prop-2-ynyl-9-(pyridin-3-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-prop-2-ynyl-9-(pyridin-3-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-prop-2-ynyl-9-(pyridin-3-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccnc2)n(C)c1=O.
What is the InChIKey of 1-methyl-3-prop-2-ynyl-9-(pyridin-3-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is VGXFESCMULLWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-3-8-24-16(25)14-15(21(2)18(24)26)20-17-22(9-5-10-23(14)17)12-13-6-4-7-19-11-13/h1,4,6-7,11H,5,8-10,12H2,2H3.
What are the key properties of 1-methyl-3-prop-2-ynyl-9-(pyridin-3-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
1-methyl-3-prop-2-ynyl-9-(pyridin-3-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 350.38 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-prop-2-ynyl-9-(pyridin-3-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 72697788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).