9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C21H27N5O3 — CID 7585977

IUPAC9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(C)cc1N1CCCn2c1nc1c2c(=O)n(CC(C)C)c(=O)n1C
InChIInChI=1S/C21H27N5O3/c1-13(2)12-26-19(27)17-18(23(4)21(26)28)22-20-24(9-6-10-25(17)20)15-11-14(3)7-8-16(15)29-5/h7-8,11,13H,6,9-10,12H2,1-5H3
InChIKeyLMJFWBSFCDLJBP-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.41
Rot. Bonds4

About 9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 7585977) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID7585977
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(C)cc1N1CCCn2c1nc1c2c(=O)n(CC(C)C)c(=O)n1C
InChIInChI=1S/C21H27N5O3/c1-13(2)12-26-19(27)17-18(23(4)21(26)28)22-20-24(9-6-10-25(17)20)15-11-14(3)7-8-16(15)29-5/h7-8,11,13H,6,9-10,12H2,1-5H3
InChIKeyLMJFWBSFCDLJBP-UHFFFAOYSA-N
XLogP2.41
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 7585977) is 9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(C)cc1N1CCCn2c1nc1c2c(=O)n(CC(C)C)c(=O)n1C.
What is the InChIKey of 9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is LMJFWBSFCDLJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-13(2)12-26-19(27)17-18(23(4)21(26)28)22-20-24(9-6-10-25(17)20)15-11-14(3)7-8-16(15)29-5/h7-8,11,13H,6,9-10,12H2,1-5H3.
What are the key properties of 9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 397.48 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 7585977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).