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

C17H19N5O3 — CID 3936354

IUPAC9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1cccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1
InChIInChI=1S/C17H19N5O3/c1-10-8-21(11-5-4-6-12(7-11)25-3)16-18-14-13(22(16)9-10)15(23)19-17(24)20(14)2/h4-7,10H,8-9H2,1-3H3,(H,19,23,24)
InChIKeyVFNXSJUKOKSDGL-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.22
Rot. Bonds2

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

9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3936354) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID3936354
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1cccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1
InChIInChI=1S/C17H19N5O3/c1-10-8-21(11-5-4-6-12(7-11)25-3)16-18-14-13(22(16)9-10)15(23)19-17(24)20(14)2/h4-7,10H,8-9H2,1-3H3,(H,19,23,24)
InChIKeyVFNXSJUKOKSDGL-UHFFFAOYSA-N
XLogP1.22
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3936354) is 9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1.
What is the InChIKey of 9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is VFNXSJUKOKSDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-10-8-21(11-5-4-6-12(7-11)25-3)16-18-14-13(22(16)9-10)15(23)19-17(24)20(14)2/h4-7,10H,8-9H2,1-3H3,(H,19,23,24).
What are the key properties of 9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 341.37 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3936354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).