7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione

C20H19ClN6O2 — CID 4273225

IUPAC7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C20H19ClN6O2/c1-25-17-16(18(28)26(2)20(25)29)27(12-13-5-7-15(21)8-6-13)19(24-17)23-11-14-4-3-9-22-10-14/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyOARQZQVYHGSCOV-UHFFFAOYSA-N
MW410.87 g/mol
LogP2.14
Rot. Bonds5

About 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione (PubChem CID 4273225) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
PubChem CID4273225
Molecular FormulaC20H19ClN6O2
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C20H19ClN6O2/c1-25-17-16(18(28)26(2)20(25)29)27(12-13-5-7-15(21)8-6-13)19(24-17)23-11-14-4-3-9-22-10-14/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyOARQZQVYHGSCOV-UHFFFAOYSA-N
XLogP2.14
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione (CID 4273225) is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione is Cn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione?
The InChIKey is OARQZQVYHGSCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c1-25-17-16(18(28)26(2)20(25)29)27(12-13-5-7-15(21)8-6-13)19(24-17)23-11-14-4-3-9-22-10-14/h3-10H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione has a molecular weight of 410.87 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione is sourced from PubChem (CID 4273225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).