1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane

C20H27ClN4O3 — CID 145498523

IUPAC1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane
SMILESCCC.CCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2[nH]c(C(C)O)nc21
InChIInChI=1S/C17H19ClN4O3.C3H8/c1-3-8-21-15-13(19-14(20-15)10(2)23)16(24)22(17(21)25)9-11-4-6-12(18)7-5-11;1-3-2/h4-7,10,23H,3,8-9H2,1-2H3,(H,19,20);3H2,1-2H3
InChIKeyRFBROMYYTKRTQK-UHFFFAOYSA-N
MW406.91 g/mol
LogP3.47
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane

1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane (PubChem CID 145498523) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane
PubChem CID145498523
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Name1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane
SMILESCCC.CCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2[nH]c(C(C)O)nc21
InChIInChI=1S/C17H19ClN4O3.C3H8/c1-3-8-21-15-13(19-14(20-15)10(2)23)16(24)22(17(21)25)9-11-4-6-12(18)7-5-11;1-3-2/h4-7,10,23H,3,8-9H2,1-2H3,(H,19,20);3H2,1-2H3
InChIKeyRFBROMYYTKRTQK-UHFFFAOYSA-N
XLogP3.47
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
CID 11438408
2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylacetic acid
CID 19764567
1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione
CID 25062660
1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 942638
8-(2-amino-5-chlorophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10904528
2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
CID 57052107
N-(3-aminopropyl)-2-[4-[2-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propyl]phenyl]sulfanylpropanamide
CID 19764536
1-[(4-chlorophenyl)methyl]-8-methoxy-7-methyl-3-propylpurine-2,6-dione;8-methoxy-7-methyl-3-propylpurine-2,6-dione
CID 158376153
8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione
CID 5461877
1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione
CID 101399407
1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 25062925
8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione
CID 25062127

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane (CID 145498523) is 1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane is CCC.CCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2[nH]c(C(C)O)nc21.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane?
The InChIKey is RFBROMYYTKRTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3.C3H8/c1-3-8-21-15-13(19-14(20-15)10(2)23)16(24)22(17(21)25)9-11-4-6-12(18)7-5-11;1-3-2/h4-7,10,23H,3,8-9H2,1-2H3,(H,19,20);3H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane?
1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane has a molecular weight of 406.91 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane is sourced from PubChem (CID 145498523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).