4-amino-2-butoxy-8-[(E)-2-ethyl-4-imino-4-morpholin-4-ylbut-1-enyl]-5,7-dihydropteridin-6-one

C20H31N7O3 — CID 90772501

IUPAC4-amino-2-butoxy-8-[(E)-2-ethyl-4-imino-4-morpholin-4-ylbut-1-enyl]-5,7-dihydropteridin-6-one
SMILES[H]/N=C(/C/C(=C/N1CC(=O)Nc2c(N)nc(OCCCC)nc21)CC)N1CCOCC1
InChIInChI=1S/C20H31N7O3/c1-3-5-8-30-20-24-18(22)17-19(25-20)27(13-16(28)23-17)12-14(4-2)11-15(21)26-6-9-29-10-7-26/h12,21H,3-11,13H2,1-2H3,(H,23,28)(H2,22,24,25)/b14-12+,21-15-
InChIKeyMTVGKCJQOFQWKY-ZSJLEQRSSA-N
MW417.51 g/mol
LogP1.99
Rot. Bonds8

About 4-amino-2-butoxy-8-[(E)-2-ethyl-4-imino-4-morpholin-4-ylbut-1-enyl]-5,7-dihydropteridin-6-one

4-amino-2-butoxy-8-[(E)-2-ethyl-4-imino-4-morpholin-4-ylbut-1-enyl]-5,7-dihydropteridin-6-one (PubChem CID 90772501) has the molecular formula C20H31N7O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[(E)-2-ethyl-4-imino-4-morpholin-4-ylbut-1-enyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[(E)-2-ethyl-4-imino-4-morpholin-4-ylbut-1-enyl]-5,7-dihydropteridin-6-one
PubChem CID90772501
Molecular FormulaC20H31N7O3
Molecular Weight417.51 g/mol
Exact Mass417.25
IUPAC Name4-amino-2-butoxy-8-[(E)-2-ethyl-4-imino-4-morpholin-4-ylbut-1-enyl]-5,7-dihydropteridin-6-one
SMILES[H]/N=C(/C/C(=C/N1CC(=O)Nc2c(N)nc(OCCCC)nc21)CC)N1CCOCC1
InChIInChI=1S/C20H31N7O3/c1-3-5-8-30-20-24-18(22)17-19(25-20)27(13-16(28)23-17)12-14(4-2)11-15(21)26-6-9-29-10-7-26/h12,21H,3-11,13H2,1-2H3,(H,23,28)(H2,22,24,25)/b14-12+,21-15-
InChIKeyMTVGKCJQOFQWKY-ZSJLEQRSSA-N
XLogP1.99
TPSA129.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-8-[(E)-2-ethyl-4-imino-4-morpholin-4-ylbut-1-enyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-butoxy-8-[(E)-2-ethyl-4-imino-4-morpholin-4-ylbut-1-enyl]-5,7-dihydropteridin-6-one (CID 90772501) is 4-amino-2-butoxy-8-[(E)-2-ethyl-4-imino-4-morpholin-4-ylbut-1-enyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-[(E)-2-ethyl-4-imino-4-morpholin-4-ylbut-1-enyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-[(E)-2-ethyl-4-imino-4-morpholin-4-ylbut-1-enyl]-5,7-dihydropteridin-6-one is [H]/N=C(/C/C(=C/N1CC(=O)Nc2c(N)nc(OCCCC)nc21)CC)N1CCOCC1.
What is the InChIKey of 4-amino-2-butoxy-8-[(E)-2-ethyl-4-imino-4-morpholin-4-ylbut-1-enyl]-5,7-dihydropteridin-6-one?
The InChIKey is MTVGKCJQOFQWKY-ZSJLEQRSSA-N. The full InChI is InChI=1S/C20H31N7O3/c1-3-5-8-30-20-24-18(22)17-19(25-20)27(13-16(28)23-17)12-14(4-2)11-15(21)26-6-9-29-10-7-26/h12,21H,3-11,13H2,1-2H3,(H,23,28)(H2,22,24,25)/b14-12+,21-15-.
What are the key properties of 4-amino-2-butoxy-8-[(E)-2-ethyl-4-imino-4-morpholin-4-ylbut-1-enyl]-5,7-dihydropteridin-6-one?
4-amino-2-butoxy-8-[(E)-2-ethyl-4-imino-4-morpholin-4-ylbut-1-enyl]-5,7-dihydropteridin-6-one has a molecular weight of 417.51 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-8-[(E)-2-ethyl-4-imino-4-morpholin-4-ylbut-1-enyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 90772501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).