2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one

C19H12Cl2F2N4O — CID 69078608

IUPAC2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one
SMILESCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(Cc3c(F)ccc(F)c3Cl)nc21
InChIInChI=1S/C19H12Cl2F2N4O/c1-26-9-24-17-18(26)25-15(8-12-13(22)6-7-14(23)16(12)21)27(19(17)28)11-4-2-10(20)3-5-11/h2-7,9H,8H2,1H3
InChIKeyBEMVFRYUUROORL-UHFFFAOYSA-N
MW421.23 g/mol
LogP4.30
Rot. Bonds3

About 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one

2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one (PubChem CID 69078608) has the molecular formula C19H12Cl2F2N4O and a molecular weight of 421.23 g/mol. Its IUPAC name is 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one.

Molecular Properties

Compound Name2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one
PubChem CID69078608
Molecular FormulaC19H12Cl2F2N4O
Molecular Weight421.23 g/mol
Exact Mass420.04
IUPAC Name2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one
SMILESCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(Cc3c(F)ccc(F)c3Cl)nc21
InChIInChI=1S/C19H12Cl2F2N4O/c1-26-9-24-17-18(26)25-15(8-12-13(22)6-7-14(23)16(12)21)27(19(17)28)11-4-2-10(20)3-5-11/h2-7,9H,8H2,1H3
InChIKeyBEMVFRYUUROORL-UHFFFAOYSA-N
XLogP4.30
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one?
The IUPAC name of 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one (CID 69078608) is 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one.
What is the SMILES notation for 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one?
The canonical SMILES for 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one is Cn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(Cc3c(F)ccc(F)c3Cl)nc21.
What is the InChIKey of 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one?
The InChIKey is BEMVFRYUUROORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F2N4O/c1-26-9-24-17-18(26)25-15(8-12-13(22)6-7-14(23)16(12)21)27(19(17)28)11-4-2-10(20)3-5-11/h2-7,9H,8H2,1H3.
What are the key properties of 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one?
2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one has a molecular weight of 421.23 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one is sourced from PubChem (CID 69078608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).