4-amino-8-benzyl-2-butoxy-5,7-dihydropteridin-6-one

C17H21N5O2 — CID 73334155

IUPAC4-amino-8-benzyl-2-butoxy-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccccc1)CC(=O)N2
InChIInChI=1S/C17H21N5O2/c1-2-3-9-24-17-20-15(18)14-16(21-17)22(11-13(23)19-14)10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,19,23)(H2,18,20,21)
InChIKeyKGTSNHVGXABFGM-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.20
Rot. Bonds6

About 4-amino-8-benzyl-2-butoxy-5,7-dihydropteridin-6-one

4-amino-8-benzyl-2-butoxy-5,7-dihydropteridin-6-one (PubChem CID 73334155) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 4-amino-8-benzyl-2-butoxy-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-8-benzyl-2-butoxy-5,7-dihydropteridin-6-one
PubChem CID73334155
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name4-amino-8-benzyl-2-butoxy-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccccc1)CC(=O)N2
InChIInChI=1S/C17H21N5O2/c1-2-3-9-24-17-20-15(18)14-16(21-17)22(11-13(23)19-14)10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,19,23)(H2,18,20,21)
InChIKeyKGTSNHVGXABFGM-UHFFFAOYSA-N
XLogP2.20
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-amino-8-benzyl-2-butoxy-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-8-benzyl-2-butoxy-5,7-dihydropteridin-6-one (CID 73334155) is 4-amino-8-benzyl-2-butoxy-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-8-benzyl-2-butoxy-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-8-benzyl-2-butoxy-5,7-dihydropteridin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccccc1)CC(=O)N2.
What is the InChIKey of 4-amino-8-benzyl-2-butoxy-5,7-dihydropteridin-6-one?
The InChIKey is KGTSNHVGXABFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-2-3-9-24-17-20-15(18)14-16(21-17)22(11-13(23)19-14)10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,19,23)(H2,18,20,21).
What are the key properties of 4-amino-8-benzyl-2-butoxy-5,7-dihydropteridin-6-one?
4-amino-8-benzyl-2-butoxy-5,7-dihydropteridin-6-one has a molecular weight of 327.39 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-benzyl-2-butoxy-5,7-dihydropteridin-6-one is sourced from PubChem (CID 73334155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).