methyl 4-(7-methyl-2,6-dioxo-1,3-dipropylpurin-8-yl)benzoate

C20H24N4O4 — CID 15627838

IUPACmethyl 4-(7-methyl-2,6-dioxo-1,3-dipropylpurin-8-yl)benzoate
SMILESCCCn1c(=O)c2c(nc(-c3ccc(C(=O)OC)cc3)n2C)n(CCC)c1=O
InChIInChI=1S/C20H24N4O4/c1-5-11-23-17-15(18(25)24(12-6-2)20(23)27)22(3)16(21-17)13-7-9-14(10-8-13)19(26)28-4/h7-10H,5-6,11-12H2,1-4H3
InChIKeyFBZRBFBNBXZFAK-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.17
Rot. Bonds6

About methyl 4-(7-methyl-2,6-dioxo-1,3-dipropylpurin-8-yl)benzoate

methyl 4-(7-methyl-2,6-dioxo-1,3-dipropylpurin-8-yl)benzoate (PubChem CID 15627838) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is methyl 4-(7-methyl-2,6-dioxo-1,3-dipropylpurin-8-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(7-methyl-2,6-dioxo-1,3-dipropylpurin-8-yl)benzoate
PubChem CID15627838
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Namemethyl 4-(7-methyl-2,6-dioxo-1,3-dipropylpurin-8-yl)benzoate
SMILESCCCn1c(=O)c2c(nc(-c3ccc(C(=O)OC)cc3)n2C)n(CCC)c1=O
InChIInChI=1S/C20H24N4O4/c1-5-11-23-17-15(18(25)24(12-6-2)20(23)27)22(3)16(21-17)13-7-9-14(10-8-13)19(26)28-4/h7-10H,5-6,11-12H2,1-4H3
InChIKeyFBZRBFBNBXZFAK-UHFFFAOYSA-N
XLogP2.17
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-(7-methyl-2,6-dioxo-1,3-dipropylpurin-8-yl)benzoate 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 methyl 4-(7-methyl-2,6-dioxo-1,3-dipropylpurin-8-yl)benzoate?
The IUPAC name of methyl 4-(7-methyl-2,6-dioxo-1,3-dipropylpurin-8-yl)benzoate (CID 15627838) is methyl 4-(7-methyl-2,6-dioxo-1,3-dipropylpurin-8-yl)benzoate.
What is the SMILES notation for methyl 4-(7-methyl-2,6-dioxo-1,3-dipropylpurin-8-yl)benzoate?
The canonical SMILES for methyl 4-(7-methyl-2,6-dioxo-1,3-dipropylpurin-8-yl)benzoate is CCCn1c(=O)c2c(nc(-c3ccc(C(=O)OC)cc3)n2C)n(CCC)c1=O.
What is the InChIKey of methyl 4-(7-methyl-2,6-dioxo-1,3-dipropylpurin-8-yl)benzoate?
The InChIKey is FBZRBFBNBXZFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-5-11-23-17-15(18(25)24(12-6-2)20(23)27)22(3)16(21-17)13-7-9-14(10-8-13)19(26)28-4/h7-10H,5-6,11-12H2,1-4H3.
What are the key properties of methyl 4-(7-methyl-2,6-dioxo-1,3-dipropylpurin-8-yl)benzoate?
methyl 4-(7-methyl-2,6-dioxo-1,3-dipropylpurin-8-yl)benzoate has a molecular weight of 384.44 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-methyl-2,6-dioxo-1,3-dipropylpurin-8-yl)benzoate is sourced from PubChem (CID 15627838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).