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

C18H21N5O3 — CID 3162535

IUPAC9-(2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CC(C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C18H21N5O3/c1-11-9-22(12-7-5-6-8-13(12)26-4)17-19-15-14(23(17)10-11)16(24)21(3)18(25)20(15)2/h5-8,11H,9-10H2,1-4H3
InChIKeyBUBWWOBDMOFBJK-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.23
Rot. Bonds2

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

9-(2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3162535) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 9-(2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID3162535
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name9-(2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CC(C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C18H21N5O3/c1-11-9-22(12-7-5-6-8-13(12)26-4)17-19-15-14(23(17)10-11)16(24)21(3)18(25)20(15)2/h5-8,11H,9-10H2,1-4H3
InChIKeyBUBWWOBDMOFBJK-UHFFFAOYSA-N
XLogP1.23
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3162535) is 9-(2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccccc1N1CC(C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C.
What is the InChIKey of 9-(2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is BUBWWOBDMOFBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-11-9-22(12-7-5-6-8-13(12)26-4)17-19-15-14(23(17)10-11)16(24)21(3)18(25)20(15)2/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 9-(2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 355.40 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3162535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).