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

C26H27N5O3 — CID 16624007

IUPAC9-(3-methoxyphenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)c1
InChIInChI=1S/C26H27N5O3/c1-18-16-30(20-12-7-13-21(15-20)34-3)25-27-23-22(31(25)17-18)24(32)29(26(33)28(23)2)14-8-11-19-9-5-4-6-10-19/h4-13,15,18H,14,16-17H2,1-3H3/b11-8+
InChIKeyZLRNGLIWSBGQAF-DHZHZOJOSA-N
MW457.53 g/mol
LogP3.41
Rot. Bonds5

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

9-(3-methoxyphenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16624007) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 9-(3-methoxyphenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(3-methoxyphenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID16624007
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name9-(3-methoxyphenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)c1
InChIInChI=1S/C26H27N5O3/c1-18-16-30(20-12-7-13-21(15-20)34-3)25-27-23-22(31(25)17-18)24(32)29(26(33)28(23)2)14-8-11-19-9-5-4-6-10-19/h4-13,15,18H,14,16-17H2,1-3H3/b11-8+
InChIKeyZLRNGLIWSBGQAF-DHZHZOJOSA-N
XLogP3.41
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxyphenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(3-methoxyphenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16624007) is 9-(3-methoxyphenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(3-methoxyphenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(3-methoxyphenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)c1.
What is the InChIKey of 9-(3-methoxyphenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is ZLRNGLIWSBGQAF-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-18-16-30(20-12-7-13-21(15-20)34-3)25-27-23-22(31(25)17-18)24(32)29(26(33)28(23)2)14-8-11-19-9-5-4-6-10-19/h4-13,15,18H,14,16-17H2,1-3H3/b11-8+.
What are the key properties of 9-(3-methoxyphenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(3-methoxyphenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 457.53 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxyphenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16624007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).