8-bromo-1-[(4-chlorophenyl)methyl]-7-methyl-3-propylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione

C34H38BrCl2N9O4 — CID 158325331

IUPAC8-bromo-1-[(4-chlorophenyl)methyl]-7-methyl-3-propylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(Br)n2C.CCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(N(C)C)n2C
InChIInChI=1S/C18H22ClN5O2.C16H16BrClN4O2/c1-5-10-23-15-14(22(4)17(20-15)21(2)3)16(25)24(18(23)26)11-12-6-8-13(19)9-7-12;1-3-8-21-13-12(20(2)15(17)19-13)14(23)22(16(21)24)9-10-4-6-11(18)7-5-10/h6-9H,5,10-11H2,1-4H3;4-7H,3,8-9H2,1-2H3
InChIKeyGPIJHXHRLDABGK-UHFFFAOYSA-N
MW787.55 g/mol
LogP4.85
Rot. Bonds9

About 8-bromo-1-[(4-chlorophenyl)methyl]-7-methyl-3-propylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione

8-bromo-1-[(4-chlorophenyl)methyl]-7-methyl-3-propylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione (PubChem CID 158325331) has the molecular formula C34H38BrCl2N9O4 and a molecular weight of 787.55 g/mol. Its IUPAC name is 8-bromo-1-[(4-chlorophenyl)methyl]-7-methyl-3-propylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1-[(4-chlorophenyl)methyl]-7-methyl-3-propylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione
PubChem CID158325331
Molecular FormulaC34H38BrCl2N9O4
Molecular Weight787.55 g/mol
Exact Mass785.16
IUPAC Name8-bromo-1-[(4-chlorophenyl)methyl]-7-methyl-3-propylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(Br)n2C.CCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(N(C)C)n2C
InChIInChI=1S/C18H22ClN5O2.C16H16BrClN4O2/c1-5-10-23-15-14(22(4)17(20-15)21(2)3)16(25)24(18(23)26)11-12-6-8-13(19)9-7-12;1-3-8-21-13-12(20(2)15(17)19-13)14(23)22(16(21)24)9-10-4-6-11(18)7-5-10/h6-9H,5,10-11H2,1-4H3;4-7H,3,8-9H2,1-2H3
InChIKeyGPIJHXHRLDABGK-UHFFFAOYSA-N
XLogP4.85
TPSA126.88 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-[(4-chlorophenyl)methyl]-7-methyl-3-propylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione?
The IUPAC name of 8-bromo-1-[(4-chlorophenyl)methyl]-7-methyl-3-propylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione (CID 158325331) is 8-bromo-1-[(4-chlorophenyl)methyl]-7-methyl-3-propylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-1-[(4-chlorophenyl)methyl]-7-methyl-3-propylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione?
The canonical SMILES for 8-bromo-1-[(4-chlorophenyl)methyl]-7-methyl-3-propylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione is CCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(Br)n2C.CCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(N(C)C)n2C.
What is the InChIKey of 8-bromo-1-[(4-chlorophenyl)methyl]-7-methyl-3-propylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione?
The InChIKey is GPIJHXHRLDABGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2.C16H16BrClN4O2/c1-5-10-23-15-14(22(4)17(20-15)21(2)3)16(25)24(18(23)26)11-12-6-8-13(19)9-7-12;1-3-8-21-13-12(20(2)15(17)19-13)14(23)22(16(21)24)9-10-4-6-11(18)7-5-10/h6-9H,5,10-11H2,1-4H3;4-7H,3,8-9H2,1-2H3.
What are the key properties of 8-bromo-1-[(4-chlorophenyl)methyl]-7-methyl-3-propylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione?
8-bromo-1-[(4-chlorophenyl)methyl]-7-methyl-3-propylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione has a molecular weight of 787.55 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-[(4-chlorophenyl)methyl]-7-methyl-3-propylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione is sourced from PubChem (CID 158325331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).