6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione

C23H27FN4O4 — CID 36947650

IUPAC6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione
SMILESCOCCCN(CCOc1cccc(F)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H27FN4O4/c1-31-13-6-11-27(12-14-32-19-10-5-9-18(24)15-19)20-21(25)28(23(30)26-22(20)29)16-17-7-3-2-4-8-17/h2-5,7-10,15H,6,11-14,16,25H2,1H3,(H,26,29,30)
InChIKeyJUFAEANRGBOLPZ-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.23
Rot. Bonds11

About 6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione (PubChem CID 36947650) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione
PubChem CID36947650
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione
SMILESCOCCCN(CCOc1cccc(F)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H27FN4O4/c1-31-13-6-11-27(12-14-32-19-10-5-9-18(24)15-19)20-21(25)28(23(30)26-22(20)29)16-17-7-3-2-4-8-17/h2-5,7-10,15H,6,11-14,16,25H2,1H3,(H,26,29,30)
InChIKeyJUFAEANRGBOLPZ-UHFFFAOYSA-N
XLogP2.23
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.23
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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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenoxy)-N-(2-methoxyethyl)propanamide
CID 43059471
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 30588963
6-amino-1-benzyl-5-[3-methoxypropyl(5-pyrazol-1-ylpentyl)amino]pyrimidine-2,4-dione
CID 56550685
6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione
CID 46527785
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(2-methoxyethyl)propanamide
CID 31905577
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-difluoroanilino)-N-(3-methoxypropyl)acetamide
CID 24562337
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluoro-2-methylanilino)-N-(3-methoxypropyl)acetamide
CID 26439800
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[benzyl(methyl)amino]-N-(3-methoxypropyl)acetamide
CID 27133730
3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]-N,N-dimethylbenzamide
CID 55989757
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-N-(3-methoxypropyl)acetamide
CID 4816291
6-amino-1-benzyl-5-[(2-bromophenyl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione
CID 46537618
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 31035231

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione (CID 36947650) is 6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione is COCCCN(CCOc1cccc(F)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione?
The InChIKey is JUFAEANRGBOLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-31-13-6-11-27(12-14-32-19-10-5-9-18(24)15-19)20-21(25)28(23(30)26-22(20)29)16-17-7-3-2-4-8-17/h2-5,7-10,15H,6,11-14,16,25H2,1H3,(H,26,29,30).
What are the key properties of 6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione?
6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione has a molecular weight of 442.49 g/mol, XLogP of 2.23, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione is sourced from PubChem (CID 36947650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).