7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propoxypurin-1-ium-2,6-dione

C19H24ClN4O4+ — CID 144707495

IUPAC7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propoxypurin-1-ium-2,6-dione
SMILESCCCOc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)[NH+](CCCO)C(=O)N2C
InChIInChI=1S/C19H23ClN4O4/c1-3-11-28-18-21-16-15(24(18)12-13-5-7-14(20)8-6-13)17(26)23(9-4-10-25)19(27)22(16)2/h5-8,25H,3-4,9-12H2,1-2H3/p+1
InChIKeyQUMXBKRGFVQFOP-UHFFFAOYSA-O
MW407.88 g/mol
LogP1.35
Rot. Bonds8

About 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propoxypurin-1-ium-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propoxypurin-1-ium-2,6-dione (PubChem CID 144707495) has the molecular formula C19H24ClN4O4+ and a molecular weight of 407.88 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propoxypurin-1-ium-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propoxypurin-1-ium-2,6-dione
PubChem CID144707495
Molecular FormulaC19H24ClN4O4+
Molecular Weight407.88 g/mol
Exact Mass407.15
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propoxypurin-1-ium-2,6-dione
SMILESCCCOc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)[NH+](CCCO)C(=O)N2C
InChIInChI=1S/C19H23ClN4O4/c1-3-11-28-18-21-16-15(24(18)12-13-5-7-14(20)8-6-13)17(26)23(9-4-10-25)19(27)22(16)2/h5-8,25H,3-4,9-12H2,1-2H3/p+1
InChIKeyQUMXBKRGFVQFOP-UHFFFAOYSA-O
XLogP1.35
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propoxypurin-1-ium-2,6-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propoxypurin-1-ium-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propoxypurin-1-ium-2,6-dione (CID 144707495) is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propoxypurin-1-ium-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propoxypurin-1-ium-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propoxypurin-1-ium-2,6-dione is CCCOc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)[NH+](CCCO)C(=O)N2C.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propoxypurin-1-ium-2,6-dione?
The InChIKey is QUMXBKRGFVQFOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23ClN4O4/c1-3-11-28-18-21-16-15(24(18)12-13-5-7-14(20)8-6-13)17(26)23(9-4-10-25)19(27)22(16)2/h5-8,25H,3-4,9-12H2,1-2H3/p+1.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propoxypurin-1-ium-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propoxypurin-1-ium-2,6-dione has a molecular weight of 407.88 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propoxypurin-1-ium-2,6-dione is sourced from PubChem (CID 144707495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).