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

C24H35ClN4O — CID 10113560

IUPAC3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one
SMILESCCCC(CCC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(C(C)C)cc1Cl
InChIInChI=1S/C24H35ClN4O/c1-7-10-18(11-8-2)29-21(9-3)26-23-22(29)24(30)27(6)15-28(23)20-13-12-17(16(4)5)14-19(20)25/h12-14,16,18H,7-11,15H2,1-6H3
InChIKeyWYTPNUWMJGEEIW-UHFFFAOYSA-N
MW431.02 g/mol
LogP6.54
Rot. Bonds8

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

3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one (PubChem CID 10113560) has the molecular formula C24H35ClN4O and a molecular weight of 431.02 g/mol. Its IUPAC name is 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one.

Molecular Properties

Compound Name3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one
PubChem CID10113560
Molecular FormulaC24H35ClN4O
Molecular Weight431.02 g/mol
Exact Mass430.25
IUPAC Name3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one
SMILESCCCC(CCC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(C(C)C)cc1Cl
InChIInChI=1S/C24H35ClN4O/c1-7-10-18(11-8-2)29-21(9-3)26-23-22(29)24(30)27(6)15-28(23)20-13-12-17(16(4)5)14-19(20)25/h12-14,16,18H,7-11,15H2,1-6H3
InChIKeyWYTPNUWMJGEEIW-UHFFFAOYSA-N
XLogP6.54
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.02
LogP ≤ 56.54
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-7-heptan-4-yl-1-methyl-2H-purin-6-one?
The IUPAC name of 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one (CID 10113560) is 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one.
What is the SMILES notation for 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one?
The canonical SMILES for 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one is CCCC(CCC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(C(C)C)cc1Cl.
What is the InChIKey of 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one?
The InChIKey is WYTPNUWMJGEEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN4O/c1-7-10-18(11-8-2)29-21(9-3)26-23-22(29)24(30)27(6)15-28(23)20-13-12-17(16(4)5)14-19(20)25/h12-14,16,18H,7-11,15H2,1-6H3.
What are the key properties of 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one?
3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one has a molecular weight of 431.02 g/mol, XLogP of 6.54, 8 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-7-heptan-4-yl-1-methyl-2H-purin-6-one is sourced from PubChem (CID 10113560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).