3-(3-chlorophenyl)-1-(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione

C23H21ClN4O3 — CID 46047429

IUPAC3-(3-chlorophenyl)-1-(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2cnc3c2c(=O)n(CC2CC2)c(=O)n3-c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H21ClN4O3/c1-31-19-9-7-15(8-10-19)12-26-14-25-21-20(26)22(29)27(13-16-5-6-16)23(30)28(21)18-4-2-3-17(24)11-18/h2-4,7-11,14,16H,5-6,12-13H2,1H3
InChIKeyPSNRIODFYQPAIE-UHFFFAOYSA-N
MW436.90 g/mol
LogP3.47
Rot. Bonds6

About 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione

3-(3-chlorophenyl)-1-(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione (PubChem CID 46047429) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
PubChem CID46047429
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name3-(3-chlorophenyl)-1-(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2cnc3c2c(=O)n(CC2CC2)c(=O)n3-c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H21ClN4O3/c1-31-19-9-7-15(8-10-19)12-26-14-25-21-20(26)22(29)27(13-16-5-6-16)23(30)28(21)18-4-2-3-17(24)11-18/h2-4,7-11,14,16H,5-6,12-13H2,1H3
InChIKeyPSNRIODFYQPAIE-UHFFFAOYSA-N
XLogP3.47
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The IUPAC name of 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione (CID 46047429) is 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione is COc1ccc(Cn2cnc3c2c(=O)n(CC2CC2)c(=O)n3-c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The InChIKey is PSNRIODFYQPAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-31-19-9-7-15(8-10-19)12-26-14-25-21-20(26)22(29)27(13-16-5-6-16)23(30)28(21)18-4-2-3-17(24)11-18/h2-4,7-11,14,16H,5-6,12-13H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
3-(3-chlorophenyl)-1-(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione has a molecular weight of 436.90 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46047429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).