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

C27H33ClN8O6 — CID 158376153

IUPAC1-[(4-chlorophenyl)methyl]-8-methoxy-7-methyl-3-propylpurine-2,6-dione;8-methoxy-7-methyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2c1nc(OC)n2C.CCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(OC)n2C
InChIInChI=1S/C17H19ClN4O3.C10H14N4O3/c1-4-9-21-14-13(20(2)16(19-14)25-3)15(23)22(17(21)24)10-11-5-7-12(18)8-6-11;1-4-5-14-7-6(8(15)12-9(14)16)13(2)10(11-7)17-3/h5-8H,4,9-10H2,1-3H3;4-5H2,1-3H3,(H,12,15,16)
InChIKeyGVFKPOWSAXHFQS-UHFFFAOYSA-N
MW601.06 g/mol
LogP1.86
Rot. Bonds8

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

1-[(4-chlorophenyl)methyl]-8-methoxy-7-methyl-3-propylpurine-2,6-dione;8-methoxy-7-methyl-3-propylpurine-2,6-dione (PubChem CID 158376153) has the molecular formula C27H33ClN8O6 and a molecular weight of 601.06 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-8-methoxy-7-methyl-3-propylpurine-2,6-dione;8-methoxy-7-methyl-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-8-methoxy-7-methyl-3-propylpurine-2,6-dione;8-methoxy-7-methyl-3-propylpurine-2,6-dione
PubChem CID158376153
Molecular FormulaC27H33ClN8O6
Molecular Weight601.06 g/mol
Exact Mass600.22
IUPAC Name1-[(4-chlorophenyl)methyl]-8-methoxy-7-methyl-3-propylpurine-2,6-dione;8-methoxy-7-methyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2c1nc(OC)n2C.CCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(OC)n2C
InChIInChI=1S/C17H19ClN4O3.C10H14N4O3/c1-4-9-21-14-13(20(2)16(19-14)25-3)15(23)22(17(21)24)10-11-5-7-12(18)8-6-11;1-4-5-14-7-6(8(15)12-9(14)16)13(2)10(11-7)17-3/h5-8H,4,9-10H2,1-3H3;4-5H2,1-3H3,(H,12,15,16)
InChIKeyGVFKPOWSAXHFQS-UHFFFAOYSA-N
XLogP1.86
TPSA152.96 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.06
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Related Compounds

1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione
CID 25062660
1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 25062925
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
CID 1302970
1-[(4-chlorophenyl)methyl]-8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-3-propylpurine-2,6-dione
CID 25063186
1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 4538499
8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione
CID 25062127
8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-propyl-3H-purine-2,6-dione
CID 135269342
1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane
CID 145498523
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386
8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione
CID 91980635

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-8-methoxy-7-methyl-3-propylpurine-2,6-dione;8-methoxy-7-methyl-3-propylpurine-2,6-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-8-methoxy-7-methyl-3-propylpurine-2,6-dione;8-methoxy-7-methyl-3-propylpurine-2,6-dione (CID 158376153) is 1-[(4-chlorophenyl)methyl]-8-methoxy-7-methyl-3-propylpurine-2,6-dione;8-methoxy-7-methyl-3-propylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-8-methoxy-7-methyl-3-propylpurine-2,6-dione;8-methoxy-7-methyl-3-propylpurine-2,6-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-8-methoxy-7-methyl-3-propylpurine-2,6-dione;8-methoxy-7-methyl-3-propylpurine-2,6-dione is CCCn1c(=O)[nH]c(=O)c2c1nc(OC)n2C.CCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(OC)n2C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-8-methoxy-7-methyl-3-propylpurine-2,6-dione;8-methoxy-7-methyl-3-propylpurine-2,6-dione?
The InChIKey is GVFKPOWSAXHFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3.C10H14N4O3/c1-4-9-21-14-13(20(2)16(19-14)25-3)15(23)22(17(21)24)10-11-5-7-12(18)8-6-11;1-4-5-14-7-6(8(15)12-9(14)16)13(2)10(11-7)17-3/h5-8H,4,9-10H2,1-3H3;4-5H2,1-3H3,(H,12,15,16).
What are the key properties of 1-[(4-chlorophenyl)methyl]-8-methoxy-7-methyl-3-propylpurine-2,6-dione;8-methoxy-7-methyl-3-propylpurine-2,6-dione?
1-[(4-chlorophenyl)methyl]-8-methoxy-7-methyl-3-propylpurine-2,6-dione;8-methoxy-7-methyl-3-propylpurine-2,6-dione has a molecular weight of 601.06 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-8-methoxy-7-methyl-3-propylpurine-2,6-dione;8-methoxy-7-methyl-3-propylpurine-2,6-dione is sourced from PubChem (CID 158376153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).