7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione

C21H21ClN6O3 — CID 1258003

IUPAC7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione
SMILESCOc1ccc(Cl)c(Cn2c(NCc3ccccn3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C21H21ClN6O3/c1-26-18-17(19(29)27(2)21(26)30)28(12-13-10-15(31-3)7-8-16(13)22)20(25-18)24-11-14-6-4-5-9-23-14/h4-10H,11-12H2,1-3H3,(H,24,25)
InChIKeyZIRJDLACNFPJPF-UHFFFAOYSA-N
MW440.89 g/mol
LogP2.15
Rot. Bonds6

About 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione

7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione (PubChem CID 1258003) has the molecular formula C21H21ClN6O3 and a molecular weight of 440.89 g/mol. Its IUPAC name is 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione
PubChem CID1258003
Molecular FormulaC21H21ClN6O3
Molecular Weight440.89 g/mol
Exact Mass440.14
IUPAC Name7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione
SMILESCOc1ccc(Cl)c(Cn2c(NCc3ccccn3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C21H21ClN6O3/c1-26-18-17(19(29)27(2)21(26)30)28(12-13-10-15(31-3)7-8-16(13)22)20(25-18)24-11-14-6-4-5-9-23-14/h4-10H,11-12H2,1-3H3,(H,24,25)
InChIKeyZIRJDLACNFPJPF-UHFFFAOYSA-N
XLogP2.15
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione?
The IUPAC name of 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione (CID 1258003) is 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione is COc1ccc(Cl)c(Cn2c(NCc3ccccn3)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione?
The InChIKey is ZIRJDLACNFPJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O3/c1-26-18-17(19(29)27(2)21(26)30)28(12-13-10-15(31-3)7-8-16(13)22)20(25-18)24-11-14-6-4-5-9-23-14/h4-10H,11-12H2,1-3H3,(H,24,25).
What are the key properties of 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione?
7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione has a molecular weight of 440.89 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione is sourced from PubChem (CID 1258003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).