1-[1-[bis(2-methylpropyl)amino]-4-phenylmethoxybutyl]-3-methyl-7H-purine-2,6-dione

C25H37N5O3 — CID 141203229

IUPAC1-[1-[bis(2-methylpropyl)amino]-4-phenylmethoxybutyl]-3-methyl-7H-purine-2,6-dione
SMILESCC(C)CN(CC(C)C)C(CCCOCc1ccccc1)n1c(=O)c2[nH]cnc2n(C)c1=O
InChIInChI=1S/C25H37N5O3/c1-18(2)14-29(15-19(3)4)21(12-9-13-33-16-20-10-7-6-8-11-20)30-24(31)22-23(27-17-26-22)28(5)25(30)32/h6-8,10-11,17-19,21H,9,12-16H2,1-5H3,(H,26,27)
InChIKeyMANGDGGSDXKYEX-UHFFFAOYSA-N
MW455.60 g/mol
LogP3.53
Rot. Bonds12

About 1-[1-[bis(2-methylpropyl)amino]-4-phenylmethoxybutyl]-3-methyl-7H-purine-2,6-dione

1-[1-[bis(2-methylpropyl)amino]-4-phenylmethoxybutyl]-3-methyl-7H-purine-2,6-dione (PubChem CID 141203229) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 1-[1-[bis(2-methylpropyl)amino]-4-phenylmethoxybutyl]-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-[1-[bis(2-methylpropyl)amino]-4-phenylmethoxybutyl]-3-methyl-7H-purine-2,6-dione
PubChem CID141203229
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Name1-[1-[bis(2-methylpropyl)amino]-4-phenylmethoxybutyl]-3-methyl-7H-purine-2,6-dione
SMILESCC(C)CN(CC(C)C)C(CCCOCc1ccccc1)n1c(=O)c2[nH]cnc2n(C)c1=O
InChIInChI=1S/C25H37N5O3/c1-18(2)14-29(15-19(3)4)21(12-9-13-33-16-20-10-7-6-8-11-20)30-24(31)22-23(27-17-26-22)28(5)25(30)32/h6-8,10-11,17-19,21H,9,12-16H2,1-5H3,(H,26,27)
InChIKeyMANGDGGSDXKYEX-UHFFFAOYSA-N
XLogP3.53
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[bis(2-methylpropyl)amino]-4-phenylmethoxybutyl]-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 1-[1-[bis(2-methylpropyl)amino]-4-phenylmethoxybutyl]-3-methyl-7H-purine-2,6-dione (CID 141203229) is 1-[1-[bis(2-methylpropyl)amino]-4-phenylmethoxybutyl]-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-[1-[bis(2-methylpropyl)amino]-4-phenylmethoxybutyl]-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 1-[1-[bis(2-methylpropyl)amino]-4-phenylmethoxybutyl]-3-methyl-7H-purine-2,6-dione is CC(C)CN(CC(C)C)C(CCCOCc1ccccc1)n1c(=O)c2[nH]cnc2n(C)c1=O.
What is the InChIKey of 1-[1-[bis(2-methylpropyl)amino]-4-phenylmethoxybutyl]-3-methyl-7H-purine-2,6-dione?
The InChIKey is MANGDGGSDXKYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-18(2)14-29(15-19(3)4)21(12-9-13-33-16-20-10-7-6-8-11-20)30-24(31)22-23(27-17-26-22)28(5)25(30)32/h6-8,10-11,17-19,21H,9,12-16H2,1-5H3,(H,26,27).
What are the key properties of 1-[1-[bis(2-methylpropyl)amino]-4-phenylmethoxybutyl]-3-methyl-7H-purine-2,6-dione?
1-[1-[bis(2-methylpropyl)amino]-4-phenylmethoxybutyl]-3-methyl-7H-purine-2,6-dione has a molecular weight of 455.60 g/mol, XLogP of 3.53, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[bis(2-methylpropyl)amino]-4-phenylmethoxybutyl]-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 141203229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).