1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one

C19H15Cl2N5O — CID 86636667

IUPAC1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one
SMILESCCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(Cc3ccc(Cl)nc3)nc21
InChIInChI=1S/C19H15Cl2N5O/c1-2-25-11-23-17-18(25)24-16(9-12-3-8-15(21)22-10-12)26(19(17)27)14-6-4-13(20)5-7-14/h3-8,10-11H,2,9H2,1H3
InChIKeyRGUVPGPFJFDDPH-UHFFFAOYSA-N
MW400.27 g/mol
LogP3.89
Rot. Bonds4

About 1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one

1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one (PubChem CID 86636667) has the molecular formula C19H15Cl2N5O and a molecular weight of 400.27 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one
PubChem CID86636667
Molecular FormulaC19H15Cl2N5O
Molecular Weight400.27 g/mol
Exact Mass399.07
IUPAC Name1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one
SMILESCCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(Cc3ccc(Cl)nc3)nc21
InChIInChI=1S/C19H15Cl2N5O/c1-2-25-11-23-17-18(25)24-16(9-12-3-8-15(21)22-10-12)26(19(17)27)14-6-4-13(20)5-7-14/h3-8,10-11H,2,9H2,1H3
InChIKeyRGUVPGPFJFDDPH-UHFFFAOYSA-N
XLogP3.89
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one
CID 69078907
1-(4-chlorophenyl)-9-ethyl-2-[(6-morpholin-4-yl-3-pyridinyl)methyl]purin-6-one
CID 69080548
2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one
CID 67240540
1-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methyl]-9-ethylpurin-6-one
CID 69078134
1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
CID 24891515
1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one
CID 69077555
1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one
CID 69078207
1-(4-chlorophenyl)-9-ethyl-2-(1-phenylethyl)purin-6-one
CID 69075737
1-(4-chlorophenyl)-2-[(2,6-difluorophenyl)-fluoromethyl]-9-ethylpurin-6-one
CID 69075988
2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one
CID 69078608
1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
CID 24891468
1-(4-chlorophenyl)-9-ethyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)purin-6-one
CID 69080543

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one (CID 86636667) is 1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one is CCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(Cc3ccc(Cl)nc3)nc21.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one?
The InChIKey is RGUVPGPFJFDDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5O/c1-2-25-11-23-17-18(25)24-16(9-12-3-8-15(21)22-10-12)26(19(17)27)14-6-4-13(20)5-7-14/h3-8,10-11H,2,9H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one?
1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one has a molecular weight of 400.27 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one is sourced from PubChem (CID 86636667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).