7-(4-chlorophenyl)-2,4-dimethyl-6-(pyridin-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione

C21H17ClN6O2 — CID 1046054

IUPAC7-(4-chlorophenyl)-2,4-dimethyl-6-(pyridin-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(Cc4ccccn4)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O
InChIInChI=1S/C21H17ClN6O2/c1-25-18-17(19(29)26(2)21(25)30)28-12-16(13-6-8-14(22)9-7-13)27(20(28)24-18)11-15-5-3-4-10-23-15/h3-10,12H,11H2,1-2H3
InChIKeyKPQUCPQPYLXIJC-UHFFFAOYSA-N
MW420.86 g/mol
LogP2.45
Rot. Bonds3

About 7-(4-chlorophenyl)-2,4-dimethyl-6-(pyridin-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione

7-(4-chlorophenyl)-2,4-dimethyl-6-(pyridin-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 1046054) has the molecular formula C21H17ClN6O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2,4-dimethyl-6-(pyridin-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2,4-dimethyl-6-(pyridin-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID1046054
Molecular FormulaC21H17ClN6O2
Molecular Weight420.86 g/mol
Exact Mass420.11
IUPAC Name7-(4-chlorophenyl)-2,4-dimethyl-6-(pyridin-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(Cc4ccccn4)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O
InChIInChI=1S/C21H17ClN6O2/c1-25-18-17(19(29)26(2)21(25)30)28-12-16(13-6-8-14(22)9-7-13)27(20(28)24-18)11-15-5-3-4-10-23-15/h3-10,12H,11H2,1-2H3
InChIKeyKPQUCPQPYLXIJC-UHFFFAOYSA-N
XLogP2.45
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2,4-dimethyl-6-(pyridin-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 7-(4-chlorophenyl)-2,4-dimethyl-6-(pyridin-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione (CID 1046054) is 7-(4-chlorophenyl)-2,4-dimethyl-6-(pyridin-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 7-(4-chlorophenyl)-2,4-dimethyl-6-(pyridin-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 7-(4-chlorophenyl)-2,4-dimethyl-6-(pyridin-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n(Cc4ccccn4)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O.
What is the InChIKey of 7-(4-chlorophenyl)-2,4-dimethyl-6-(pyridin-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is KPQUCPQPYLXIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O2/c1-25-18-17(19(29)26(2)21(25)30)28-12-16(13-6-8-14(22)9-7-13)27(20(28)24-18)11-15-5-3-4-10-23-15/h3-10,12H,11H2,1-2H3.
What are the key properties of 7-(4-chlorophenyl)-2,4-dimethyl-6-(pyridin-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione?
7-(4-chlorophenyl)-2,4-dimethyl-6-(pyridin-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 420.86 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2,4-dimethyl-6-(pyridin-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 1046054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).