N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide

C22H29N5O6 — CID 55338175

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)[nH]c1=O
InChIInChI=1S/C22H29N5O6/c1-3-4-7-26-18(23)17(19(29)24-22(26)32)25(8-9-33-2)14(28)11-27-20(30)15-12-5-6-13(10-12)16(15)21(27)31/h5-6,12-13,15-16H,3-4,7-11,23H2,1-2H3,(H,24,29,32)
InChIKeyUXJSHVSTKOKJDV-UHFFFAOYSA-N
MW459.50 g/mol
LogP-0.29
Rot. Bonds9

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide (PubChem CID 55338175) has the molecular formula C22H29N5O6 and a molecular weight of 459.50 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide
PubChem CID55338175
Molecular FormulaC22H29N5O6
Molecular Weight459.50 g/mol
Exact Mass459.21
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)[nH]c1=O
InChIInChI=1S/C22H29N5O6/c1-3-4-7-26-18(23)17(19(29)24-22(26)32)25(8-9-33-2)14(28)11-27-20(30)15-12-5-6-13(10-12)16(15)21(27)31/h5-6,12-13,15-16H,3-4,7-11,23H2,1-2H3,(H,24,29,32)
InChIKeyUXJSHVSTKOKJDV-UHFFFAOYSA-N
XLogP-0.29
TPSA147.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-piperidin-1-ylacetamide
CID 8894420
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(azocan-1-yl)-N-(2-methoxyethyl)acetamide
CID 8583535
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide
CID 26186152
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)acetamide
CID 11940307
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 26186059
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butylacetamide
CID 2536558
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclopropyl-1-(2-methoxyethyl)thiourea
CID 9093449
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 55488790
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide
CID 24816791
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dimethylbenzamide
CID 26186076
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-fluorophenoxy)-N-(2-methoxyethyl)acetamide
CID 7505925
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide
CID 8717753

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide (CID 55338175) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide is CCCCn1c(N)c(N(CCOC)C(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide?
The InChIKey is UXJSHVSTKOKJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O6/c1-3-4-7-26-18(23)17(19(29)24-22(26)32)25(8-9-33-2)14(28)11-27-20(30)15-12-5-6-13(10-12)16(15)21(27)31/h5-6,12-13,15-16H,3-4,7-11,23H2,1-2H3,(H,24,29,32).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide has a molecular weight of 459.50 g/mol, XLogP of -0.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 55338175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).