3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-1-methyl-7-(2-methylpentan-3-yl)-2H-purin-6-one

C23H33ClN4O — CID 10112643

IUPAC3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-1-methyl-7-(2-methylpentan-3-yl)-2H-purin-6-one
SMILESCCc1nc2c(n1C(CC)C(C)C)C(=O)N(C)CN2c1ccc(C(C)C)cc1Cl
InChIInChI=1S/C23H33ClN4O/c1-8-18(15(5)6)28-20(9-2)25-22-21(28)23(29)26(7)13-27(22)19-11-10-16(14(3)4)12-17(19)24/h10-12,14-15,18H,8-9,13H2,1-7H3
InChIKeyMDWZJZSRGGMTKH-UHFFFAOYSA-N
MW417.00 g/mol
LogP6.01
Rot. Bonds6

About 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-1-methyl-7-(2-methylpentan-3-yl)-2H-purin-6-one

3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-1-methyl-7-(2-methylpentan-3-yl)-2H-purin-6-one (PubChem CID 10112643) has the molecular formula C23H33ClN4O and a molecular weight of 417.00 g/mol. Its IUPAC name is 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-1-methyl-7-(2-methylpentan-3-yl)-2H-purin-6-one.

Molecular Properties

Compound Name3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-1-methyl-7-(2-methylpentan-3-yl)-2H-purin-6-one
PubChem CID10112643
Molecular FormulaC23H33ClN4O
Molecular Weight417.00 g/mol
Exact Mass416.23
IUPAC Name3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-1-methyl-7-(2-methylpentan-3-yl)-2H-purin-6-one
SMILESCCc1nc2c(n1C(CC)C(C)C)C(=O)N(C)CN2c1ccc(C(C)C)cc1Cl
InChIInChI=1S/C23H33ClN4O/c1-8-18(15(5)6)28-20(9-2)25-22-21(28)23(29)26(7)13-27(22)19-11-10-16(14(3)4)12-17(19)24/h10-12,14-15,18H,8-9,13H2,1-7H3
InChIKeyMDWZJZSRGGMTKH-UHFFFAOYSA-N
XLogP6.01
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.00
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-1-methyl-7-(2-methylpentan-3-yl)-2H-purin-6-one?
The IUPAC name of 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-1-methyl-7-(2-methylpentan-3-yl)-2H-purin-6-one (CID 10112643) is 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-1-methyl-7-(2-methylpentan-3-yl)-2H-purin-6-one.
What is the SMILES notation for 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-1-methyl-7-(2-methylpentan-3-yl)-2H-purin-6-one?
The canonical SMILES for 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-1-methyl-7-(2-methylpentan-3-yl)-2H-purin-6-one is CCc1nc2c(n1C(CC)C(C)C)C(=O)N(C)CN2c1ccc(C(C)C)cc1Cl.
What is the InChIKey of 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-1-methyl-7-(2-methylpentan-3-yl)-2H-purin-6-one?
The InChIKey is MDWZJZSRGGMTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN4O/c1-8-18(15(5)6)28-20(9-2)25-22-21(28)23(29)26(7)13-27(22)19-11-10-16(14(3)4)12-17(19)24/h10-12,14-15,18H,8-9,13H2,1-7H3.
What are the key properties of 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-1-methyl-7-(2-methylpentan-3-yl)-2H-purin-6-one?
3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-1-methyl-7-(2-methylpentan-3-yl)-2H-purin-6-one has a molecular weight of 417.00 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-1-methyl-7-(2-methylpentan-3-yl)-2H-purin-6-one is sourced from PubChem (CID 10112643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).