7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione

C18H16ClN6O2S+ — CID 78214876

IUPAC7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(Sc3ncccn3)=[N+]2Cc2ccc(Cl)cc2)N(C)C1=O
InChIInChI=1S/C18H16ClN6O2S/c1-23-14-13(15(26)24(2)18(23)27)25(10-11-4-6-12(19)7-5-11)17(22-14)28-16-20-8-3-9-21-16/h3-9,13H,10H2,1-2H3/q+1
InChIKeyKWNHEIJTZQFMIM-UHFFFAOYSA-N
MW415.89 g/mol
LogP2.10
Rot. Bonds3

About 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione (PubChem CID 78214876) has the molecular formula C18H16ClN6O2S+ and a molecular weight of 415.89 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione
PubChem CID78214876
Molecular FormulaC18H16ClN6O2S+
Molecular Weight415.89 g/mol
Exact Mass415.07
IUPAC Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(Sc3ncccn3)=[N+]2Cc2ccc(Cl)cc2)N(C)C1=O
InChIInChI=1S/C18H16ClN6O2S/c1-23-14-13(15(26)24(2)18(23)27)25(10-11-4-6-12(19)7-5-11)17(22-14)28-16-20-8-3-9-21-16/h3-9,13H,10H2,1-2H3/q+1
InChIKeyKWNHEIJTZQFMIM-UHFFFAOYSA-N
XLogP2.10
TPSA81.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78201470
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione
CID 78208112
7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74741894
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 78304363
7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78207906
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione
CID 78333785
2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide
CID 78213480
7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78212374
7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione
CID 78212612
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 73221264
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78304063
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pentylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78316236

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione (CID 78214876) is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(Sc3ncccn3)=[N+]2Cc2ccc(Cl)cc2)N(C)C1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione?
The InChIKey is KWNHEIJTZQFMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN6O2S/c1-23-14-13(15(26)24(2)18(23)27)25(10-11-4-6-12(19)7-5-11)17(22-14)28-16-20-8-3-9-21-16/h3-9,13H,10H2,1-2H3/q+1.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione?
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione has a molecular weight of 415.89 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-pyrimidin-2-ylsulfanyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78214876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).