2-[(3-chlorophenyl)methyl]-4,7,8-trimethyl-6H-purino[7,8-a]imidazole-1,3-dione

C17H16ClN5O2 — CID 16812021

IUPAC2-[(3-chlorophenyl)methyl]-4,7,8-trimethyl-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCc1[nH]c2nc3c(c(=O)n(Cc4cccc(Cl)c4)c(=O)n3C)n2c1C
InChIInChI=1S/C17H16ClN5O2/c1-9-10(2)23-13-14(20-16(23)19-9)21(3)17(25)22(15(13)24)8-11-5-4-6-12(18)7-11/h4-7H,8H2,1-3H3,(H,19,20)
InChIKeyDVJWLVORUYEEHW-UHFFFAOYSA-N
MW357.80 g/mol
LogP1.99
Rot. Bonds2

About 2-[(3-chlorophenyl)methyl]-4,7,8-trimethyl-6H-purino[7,8-a]imidazole-1,3-dione

2-[(3-chlorophenyl)methyl]-4,7,8-trimethyl-6H-purino[7,8-a]imidazole-1,3-dione (PubChem CID 16812021) has the molecular formula C17H16ClN5O2 and a molecular weight of 357.80 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-4,7,8-trimethyl-6H-purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-4,7,8-trimethyl-6H-purino[7,8-a]imidazole-1,3-dione
PubChem CID16812021
Molecular FormulaC17H16ClN5O2
Molecular Weight357.80 g/mol
Exact Mass357.10
IUPAC Name2-[(3-chlorophenyl)methyl]-4,7,8-trimethyl-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCc1[nH]c2nc3c(c(=O)n(Cc4cccc(Cl)c4)c(=O)n3C)n2c1C
InChIInChI=1S/C17H16ClN5O2/c1-9-10(2)23-13-14(20-16(23)19-9)21(3)17(25)22(15(13)24)8-11-5-4-6-12(18)7-11/h4-7H,8H2,1-3H3,(H,19,20)
InChIKeyDVJWLVORUYEEHW-UHFFFAOYSA-N
XLogP1.99
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-4,7,8-trimethyl-6H-purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-4,7,8-trimethyl-6H-purino[7,8-a]imidazole-1,3-dione (CID 16812021) is 2-[(3-chlorophenyl)methyl]-4,7,8-trimethyl-6H-purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-4,7,8-trimethyl-6H-purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-4,7,8-trimethyl-6H-purino[7,8-a]imidazole-1,3-dione is Cc1[nH]c2nc3c(c(=O)n(Cc4cccc(Cl)c4)c(=O)n3C)n2c1C.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-4,7,8-trimethyl-6H-purino[7,8-a]imidazole-1,3-dione?
The InChIKey is DVJWLVORUYEEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2/c1-9-10(2)23-13-14(20-16(23)19-9)21(3)17(25)22(15(13)24)8-11-5-4-6-12(18)7-11/h4-7H,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[(3-chlorophenyl)methyl]-4,7,8-trimethyl-6H-purino[7,8-a]imidazole-1,3-dione?
2-[(3-chlorophenyl)methyl]-4,7,8-trimethyl-6H-purino[7,8-a]imidazole-1,3-dione has a molecular weight of 357.80 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-4,7,8-trimethyl-6H-purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16812021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).