1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(morpholin-4-ylmethyl)purine-2,6-dione

C20H25N5O3 — CID 653828

IUPAC1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(morpholin-4-ylmethyl)purine-2,6-dione
SMILESCc1ccc(Cn2c(CN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H25N5O3/c1-14-4-6-15(7-5-14)12-25-16(13-24-8-10-28-11-9-24)21-18-17(25)19(26)23(3)20(27)22(18)2/h4-7H,8-13H2,1-3H3
InChIKeyMSFJLIZJUHHXOW-UHFFFAOYSA-N
MW383.45 g/mol
LogP0.62
Rot. Bonds4

About 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(morpholin-4-ylmethyl)purine-2,6-dione

1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(morpholin-4-ylmethyl)purine-2,6-dione (PubChem CID 653828) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(morpholin-4-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(morpholin-4-ylmethyl)purine-2,6-dione
PubChem CID653828
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(morpholin-4-ylmethyl)purine-2,6-dione
SMILESCc1ccc(Cn2c(CN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H25N5O3/c1-14-4-6-15(7-5-14)12-25-16(13-24-8-10-28-11-9-24)21-18-17(25)19(26)23(3)20(27)22(18)2/h4-7H,8-13H2,1-3H3
InChIKeyMSFJLIZJUHHXOW-UHFFFAOYSA-N
XLogP0.62
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(morpholin-4-ylmethyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(morpholin-4-ylmethyl)purine-2,6-dione (CID 653828) is 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(morpholin-4-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(morpholin-4-ylmethyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(morpholin-4-ylmethyl)purine-2,6-dione is Cc1ccc(Cn2c(CN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(morpholin-4-ylmethyl)purine-2,6-dione?
The InChIKey is MSFJLIZJUHHXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-14-4-6-15(7-5-14)12-25-16(13-24-8-10-28-11-9-24)21-18-17(25)19(26)23(3)20(27)22(18)2/h4-7H,8-13H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(morpholin-4-ylmethyl)purine-2,6-dione?
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(morpholin-4-ylmethyl)purine-2,6-dione has a molecular weight of 383.45 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(morpholin-4-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 653828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).