4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one

C22H30N6O2 — CID 46240437

IUPAC4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(CC)CC3)CC(=O)N2
InChIInChI=1S/C22H30N6O2/c1-3-5-10-30-22-25-20(23)19-21(26-22)28(14-18(29)24-19)12-15-6-7-16-8-9-27(4-2)13-17(16)11-15/h6-7,11H,3-5,8-10,12-14H2,1-2H3,(H,24,29)(H2,23,25,26)
InChIKeyCKJCWMAOAXKOMP-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.57
Rot. Bonds7

About 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one

4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one (PubChem CID 46240437) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one
PubChem CID46240437
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(CC)CC3)CC(=O)N2
InChIInChI=1S/C22H30N6O2/c1-3-5-10-30-22-25-20(23)19-21(26-22)28(14-18(29)24-19)12-15-6-7-16-8-9-27(4-2)13-17(16)11-15/h6-7,11H,3-5,8-10,12-14H2,1-2H3,(H,24,29)(H2,23,25,26)
InChIKeyCKJCWMAOAXKOMP-UHFFFAOYSA-N
XLogP2.57
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.57
H-Bond Donors ≤ 52
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 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one (CID 46240437) is 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(CC)CC3)CC(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one?
The InChIKey is CKJCWMAOAXKOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-3-5-10-30-22-25-20(23)19-21(26-22)28(14-18(29)24-19)12-15-6-7-16-8-9-27(4-2)13-17(16)11-15/h6-7,11H,3-5,8-10,12-14H2,1-2H3,(H,24,29)(H2,23,25,26).
What are the key properties of 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one?
4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one has a molecular weight of 410.52 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 46240437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).