7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione

C19H25N5O3 — CID 3826770

IUPAC7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
SMILESCOc1ccc(Cn2c(NCC(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C19H25N5O3/c1-12(2)10-20-18-21-16-15(17(25)23(4)19(26)22(16)3)24(18)11-13-6-8-14(27-5)9-7-13/h6-9,12H,10-11H2,1-5H3,(H,20,21)
InChIKeyPYLANYTYKHHVFC-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.56
Rot. Bonds6

About 7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione

7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione (PubChem CID 3826770) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
PubChem CID3826770
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
SMILESCOc1ccc(Cn2c(NCC(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C19H25N5O3/c1-12(2)10-20-18-21-16-15(17(25)23(4)19(26)22(16)3)24(18)11-13-6-8-14(27-5)9-7-13/h6-9,12H,10-11H2,1-5H3,(H,20,21)
InChIKeyPYLANYTYKHHVFC-UHFFFAOYSA-N
XLogP1.56
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione?
The IUPAC name of 7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione (CID 3826770) is 7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione?
The canonical SMILES for 7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione is COc1ccc(Cn2c(NCC(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione?
The InChIKey is PYLANYTYKHHVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-12(2)10-20-18-21-16-15(17(25)23(4)19(26)22(16)3)24(18)11-13-6-8-14(27-5)9-7-13/h6-9,12H,10-11H2,1-5H3,(H,20,21).
What are the key properties of 7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione?
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione has a molecular weight of 371.44 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione is sourced from PubChem (CID 3826770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).