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

C19H23N5O3 — CID 10904704

IUPAC1,3-dimethyl-9-(2-phenylmethoxyethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCCN3CCOCc2ccccc2)n(C)c1=O
InChIInChI=1S/C19H23N5O3/c1-21-16-15(17(25)22(2)19(21)26)24-10-6-9-23(18(24)20-16)11-12-27-13-14-7-4-3-5-8-14/h3-5,7-8H,6,9-13H2,1-2H3
InChIKeyMQIHJBCYRAVBJC-UHFFFAOYSA-N
MW369.43 g/mol
LogP0.86
Rot. Bonds5

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

1,3-dimethyl-9-(2-phenylmethoxyethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 10904704) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 1,3-dimethyl-9-(2-phenylmethoxyethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-9-(2-phenylmethoxyethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID10904704
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name1,3-dimethyl-9-(2-phenylmethoxyethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCCN3CCOCc2ccccc2)n(C)c1=O
InChIInChI=1S/C19H23N5O3/c1-21-16-15(17(25)22(2)19(21)26)24-10-6-9-23(18(24)20-16)11-12-27-13-14-7-4-3-5-8-14/h3-5,7-8H,6,9-13H2,1-2H3
InChIKeyMQIHJBCYRAVBJC-UHFFFAOYSA-N
XLogP0.86
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-9-(2-phenylmethoxyethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-9-(2-phenylmethoxyethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 10904704) is 1,3-dimethyl-9-(2-phenylmethoxyethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-9-(2-phenylmethoxyethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-9-(2-phenylmethoxyethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)c2c(nc3n2CCCN3CCOCc2ccccc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-9-(2-phenylmethoxyethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is MQIHJBCYRAVBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-21-16-15(17(25)22(2)19(21)26)24-10-6-9-23(18(24)20-16)11-12-27-13-14-7-4-3-5-8-14/h3-5,7-8H,6,9-13H2,1-2H3.
What are the key properties of 1,3-dimethyl-9-(2-phenylmethoxyethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
1,3-dimethyl-9-(2-phenylmethoxyethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 369.43 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-9-(2-phenylmethoxyethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 10904704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).