3-(2,4-dichlorophenyl)-7-(dicyclopropylmethyl)-8-ethyl-1-methyl-2H-purin-6-one

C21H24Cl2N4O — CID 10112776

IUPAC3-(2,4-dichlorophenyl)-7-(dicyclopropylmethyl)-8-ethyl-1-methyl-2H-purin-6-one
SMILESCCc1nc2c(n1C(C1CC1)C1CC1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H24Cl2N4O/c1-3-17-24-20-19(27(17)18(12-4-5-12)13-6-7-13)21(28)25(2)11-26(20)16-9-8-14(22)10-15(16)23/h8-10,12-13,18H,3-7,11H2,1-2H3
InChIKeyAUECLXXBKDPVTQ-UHFFFAOYSA-N
MW419.36 g/mol
LogP5.29
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-7-(dicyclopropylmethyl)-8-ethyl-1-methyl-2H-purin-6-one

3-(2,4-dichlorophenyl)-7-(dicyclopropylmethyl)-8-ethyl-1-methyl-2H-purin-6-one (PubChem CID 10112776) has the molecular formula C21H24Cl2N4O and a molecular weight of 419.36 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-7-(dicyclopropylmethyl)-8-ethyl-1-methyl-2H-purin-6-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-7-(dicyclopropylmethyl)-8-ethyl-1-methyl-2H-purin-6-one
PubChem CID10112776
Molecular FormulaC21H24Cl2N4O
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name3-(2,4-dichlorophenyl)-7-(dicyclopropylmethyl)-8-ethyl-1-methyl-2H-purin-6-one
SMILESCCc1nc2c(n1C(C1CC1)C1CC1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H24Cl2N4O/c1-3-17-24-20-19(27(17)18(12-4-5-12)13-6-7-13)21(28)25(2)11-26(20)16-9-8-14(22)10-15(16)23/h8-10,12-13,18H,3-7,11H2,1-2H3
InChIKeyAUECLXXBKDPVTQ-UHFFFAOYSA-N
XLogP5.29
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-7-(dicyclopropylmethyl)-8-ethyl-1-methyl-2H-purin-6-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-7-(dicyclopropylmethyl)-8-ethyl-1-methyl-2H-purin-6-one (CID 10112776) is 3-(2,4-dichlorophenyl)-7-(dicyclopropylmethyl)-8-ethyl-1-methyl-2H-purin-6-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-7-(dicyclopropylmethyl)-8-ethyl-1-methyl-2H-purin-6-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-7-(dicyclopropylmethyl)-8-ethyl-1-methyl-2H-purin-6-one is CCc1nc2c(n1C(C1CC1)C1CC1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-7-(dicyclopropylmethyl)-8-ethyl-1-methyl-2H-purin-6-one?
The InChIKey is AUECLXXBKDPVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O/c1-3-17-24-20-19(27(17)18(12-4-5-12)13-6-7-13)21(28)25(2)11-26(20)16-9-8-14(22)10-15(16)23/h8-10,12-13,18H,3-7,11H2,1-2H3.
What are the key properties of 3-(2,4-dichlorophenyl)-7-(dicyclopropylmethyl)-8-ethyl-1-methyl-2H-purin-6-one?
3-(2,4-dichlorophenyl)-7-(dicyclopropylmethyl)-8-ethyl-1-methyl-2H-purin-6-one has a molecular weight of 419.36 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-7-(dicyclopropylmethyl)-8-ethyl-1-methyl-2H-purin-6-one is sourced from PubChem (CID 10112776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).