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

C22H21N5O3 — CID 665609

IUPAC1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCC1CN(c2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1
InChIInChI=1S/C22H21N5O3/c1-14-12-26(15-8-10-17(11-9-15)30-16-6-4-3-5-7-16)21-23-19-18(27(21)13-14)20(28)24-22(29)25(19)2/h3-11,14H,12-13H2,1-2H3,(H,24,28,29)
InChIKeyDWFNZQQUTVLQOC-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.00
Rot. Bonds3

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

1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 665609) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID665609
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCC1CN(c2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1
InChIInChI=1S/C22H21N5O3/c1-14-12-26(15-8-10-17(11-9-15)30-16-6-4-3-5-7-16)21-23-19-18(27(21)13-14)20(28)24-22(29)25(19)2/h3-11,14H,12-13H2,1-2H3,(H,24,28,29)
InChIKeyDWFNZQQUTVLQOC-UHFFFAOYSA-N
XLogP3.00
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 665609) is 1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CC1CN(c2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1.
What is the InChIKey of 1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is DWFNZQQUTVLQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-14-12-26(15-8-10-17(11-9-15)30-16-6-4-3-5-7-16)21-23-19-18(27(21)13-14)20(28)24-22(29)25(19)2/h3-11,14H,12-13H2,1-2H3,(H,24,28,29).
What are the key properties of 1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 403.44 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 665609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).