(4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate

C18H19ClN4O4 — CID 7829349

IUPAC(4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
SMILESCn1c(=O)c2c(ncn2CCCC(=O)OCc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C18H19ClN4O4/c1-21-16-15(17(25)22(2)18(21)26)23(11-20-16)9-3-4-14(24)27-10-12-5-7-13(19)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyDEASZULGGOJDIL-UHFFFAOYSA-N
MW390.83 g/mol
LogP1.61
Rot. Bonds6

About (4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate

(4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate (PubChem CID 7829349) has the molecular formula C18H19ClN4O4 and a molecular weight of 390.83 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
PubChem CID7829349
Molecular FormulaC18H19ClN4O4
Molecular Weight390.83 g/mol
Exact Mass390.11
IUPAC Name(4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
SMILESCn1c(=O)c2c(ncn2CCCC(=O)OCc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C18H19ClN4O4/c1-21-16-15(17(25)22(2)18(21)26)23(11-20-16)9-3-4-14(24)27-10-12-5-7-13(19)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyDEASZULGGOJDIL-UHFFFAOYSA-N
XLogP1.61
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate 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

7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
(4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3887278
1,3-benzothiazol-2-ylmethyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 7829319
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate
CID 3041624
N-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 24600983
N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723752
2-(4-chlorophenyl)ethanamine;7-[5-(4-chlorophenyl)-2-oxopentyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
CID 157154701
4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide
CID 55807120
N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55594212
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
(3-methylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 42979961

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate?
The IUPAC name of (4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate (CID 7829349) is (4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate.
What is the SMILES notation for (4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate?
The canonical SMILES for (4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate is Cn1c(=O)c2c(ncn2CCCC(=O)OCc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of (4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate?
The InChIKey is DEASZULGGOJDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4/c1-21-16-15(17(25)22(2)18(21)26)23(11-20-16)9-3-4-14(24)27-10-12-5-7-13(19)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of (4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate?
(4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate has a molecular weight of 390.83 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate is sourced from PubChem (CID 7829349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).