7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione

C18H19Cl2N5O3 — CID 4897081

IUPAC7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2N5O3/c1-23-16-15(17(26)22-18(23)27)25(9-11-2-3-12(19)13(20)8-11)14(21-16)10-24-4-6-28-7-5-24/h2-3,8H,4-7,9-10H2,1H3,(H,22,26,27)
InChIKeyYIKJHCYSQCQYHH-UHFFFAOYSA-N
MW424.29 g/mol
LogP1.61
Rot. Bonds4

About 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione

7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione (PubChem CID 4897081) has the molecular formula C18H19Cl2N5O3 and a molecular weight of 424.29 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
PubChem CID4897081
Molecular FormulaC18H19Cl2N5O3
Molecular Weight424.29 g/mol
Exact Mass423.09
IUPAC Name7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2N5O3/c1-23-16-15(17(26)22-18(23)27)25(9-11-2-3-12(19)13(20)8-11)14(21-16)10-24-4-6-28-7-5-24/h2-3,8H,4-7,9-10H2,1H3,(H,22,26,27)
InChIKeyYIKJHCYSQCQYHH-UHFFFAOYSA-N
XLogP1.61
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-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-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione?
The IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione (CID 4897081) is 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione?
The InChIKey is YIKJHCYSQCQYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5O3/c1-23-16-15(17(26)22-18(23)27)25(9-11-2-3-12(19)13(20)8-11)14(21-16)10-24-4-6-28-7-5-24/h2-3,8H,4-7,9-10H2,1H3,(H,22,26,27).
What are the key properties of 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione?
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione has a molecular weight of 424.29 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 4897081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).