7-[2-hydroxy-3-(4-methylanilino)propyl]-1,3-dimethylpurine-2,6-dione

C17H21N5O3 — CID 2729862

IUPAC7-[2-hydroxy-3-(4-methylanilino)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc(NCC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H21N5O3/c1-11-4-6-12(7-5-11)18-8-13(23)9-22-10-19-15-14(22)16(24)21(3)17(25)20(15)2/h4-7,10,13,18,23H,8-9H2,1-3H3
InChIKeyKRSGVMPSRKQPQU-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.22
Rot. Bonds5

About 7-[2-hydroxy-3-(4-methylanilino)propyl]-1,3-dimethylpurine-2,6-dione

7-[2-hydroxy-3-(4-methylanilino)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 2729862) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-methylanilino)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(4-methylanilino)propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID2729862
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name7-[2-hydroxy-3-(4-methylanilino)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc(NCC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H21N5O3/c1-11-4-6-12(7-5-11)18-8-13(23)9-22-10-19-15-14(22)16(24)21(3)17(25)20(15)2/h4-7,10,13,18,23H,8-9H2,1-3H3
InChIKeyKRSGVMPSRKQPQU-UHFFFAOYSA-N
XLogP0.22
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(4-methylanilino)propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(4-methylanilino)propyl]-1,3-dimethylpurine-2,6-dione (CID 2729862) is 7-[2-hydroxy-3-(4-methylanilino)propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(4-methylanilino)propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(4-methylanilino)propyl]-1,3-dimethylpurine-2,6-dione is Cc1ccc(NCC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 7-[2-hydroxy-3-(4-methylanilino)propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is KRSGVMPSRKQPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-11-4-6-12(7-5-11)18-8-13(23)9-22-10-19-15-14(22)16(24)21(3)17(25)20(15)2/h4-7,10,13,18,23H,8-9H2,1-3H3.
What are the key properties of 7-[2-hydroxy-3-(4-methylanilino)propyl]-1,3-dimethylpurine-2,6-dione?
7-[2-hydroxy-3-(4-methylanilino)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 343.39 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(4-methylanilino)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 2729862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).