4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-6-one

C20H26N6O2 — CID 59359834

IUPAC4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CCNC3)CC(=O)N2
InChIInChI=1S/C20H26N6O2/c1-2-3-8-28-20-24-18(21)17-19(25-20)26(12-16(27)23-17)11-13-4-5-15-10-22-7-6-14(15)9-13/h4-5,9,22H,2-3,6-8,10-12H2,1H3,(H,23,27)(H2,21,24,25)
InChIKeyGIAWAFWWDZAVKI-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.84
Rot. Bonds6

About 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-6-one

4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-6-one (PubChem CID 59359834) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-6-one
PubChem CID59359834
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CCNC3)CC(=O)N2
InChIInChI=1S/C20H26N6O2/c1-2-3-8-28-20-24-18(21)17-19(25-20)26(12-16(27)23-17)11-13-4-5-15-10-22-7-6-14(15)9-13/h4-5,9,22H,2-3,6-8,10-12H2,1H3,(H,23,27)(H2,21,24,25)
InChIKeyGIAWAFWWDZAVKI-UHFFFAOYSA-N
XLogP1.84
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.84
H-Bond Donors ≤ 53
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-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-6-one (CID 59359834) is 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CCNC3)CC(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-6-one?
The InChIKey is GIAWAFWWDZAVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-2-3-8-28-20-24-18(21)17-19(25-20)26(12-16(27)23-17)11-13-4-5-15-10-22-7-6-14(15)9-13/h4-5,9,22H,2-3,6-8,10-12H2,1H3,(H,23,27)(H2,21,24,25).
What are the key properties of 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-6-one?
4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-6-one has a molecular weight of 382.47 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-6-one is sourced from PubChem (CID 59359834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).