4-amino-2-butoxy-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one

C22H30N6O3 — CID 46240433

IUPAC4-amino-2-butoxy-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCOCC3)c1)CC(=O)N2
InChIInChI=1S/C22H30N6O3/c1-2-3-9-31-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-6-4-5-16(12-17)13-27-7-10-30-11-8-27/h4-6,12H,2-3,7-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeySHENVDJGKPFVLS-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.03
Rot. Bonds8

About 4-amino-2-butoxy-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one

4-amino-2-butoxy-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 46240433) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID46240433
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name4-amino-2-butoxy-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCOCC3)c1)CC(=O)N2
InChIInChI=1S/C22H30N6O3/c1-2-3-9-31-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-6-4-5-16(12-17)13-27-7-10-30-11-8-27/h4-6,12H,2-3,7-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeySHENVDJGKPFVLS-UHFFFAOYSA-N
XLogP2.03
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-2-butoxy-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-butoxy-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (CID 46240433) is 4-amino-2-butoxy-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCOCC3)c1)CC(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is SHENVDJGKPFVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-2-3-9-31-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-6-4-5-16(12-17)13-27-7-10-30-11-8-27/h4-6,12H,2-3,7-11,13-15H2,1H3,(H,24,29)(H2,23,25,26).
What are the key properties of 4-amino-2-butoxy-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-butoxy-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 426.52 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 46240433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).