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

C18H21N5O3 — CID 16755701

IUPAC9-[(2-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccccc1CN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C18H21N5O3/c1-20-15-14(16(24)21(2)18(20)25)23-10-6-9-22(17(23)19-15)11-12-7-4-5-8-13(12)26-3/h4-5,7-8H,6,9-11H2,1-3H3
InChIKeyIREYKMZFYCQRKW-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.85
Rot. Bonds3

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

9-[(2-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16755701) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 9-[(2-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-[(2-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID16755701
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name9-[(2-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccccc1CN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C18H21N5O3/c1-20-15-14(16(24)21(2)18(20)25)23-10-6-9-22(17(23)19-15)11-12-7-4-5-8-13(12)26-3/h4-5,7-8H,6,9-11H2,1-3H3
InChIKeyIREYKMZFYCQRKW-UHFFFAOYSA-N
XLogP0.85
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-[(2-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16755701) is 9-[(2-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-[(2-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-[(2-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccccc1CN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C.
What is the InChIKey of 9-[(2-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is IREYKMZFYCQRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-20-15-14(16(24)21(2)18(20)25)23-10-6-9-22(17(23)19-15)11-12-7-4-5-8-13(12)26-3/h4-5,7-8H,6,9-11H2,1-3H3.
What are the key properties of 9-[(2-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-[(2-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 355.40 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16755701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).