N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(3-methylbutyl)propanamide

C25H29FN4O4 — CID 30841875

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(3-methylbutyl)propanamide
SMILESCC(C)CCN(C(=O)CCOc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H29FN4O4/c1-17(2)12-14-29(21(31)13-15-34-20-10-8-19(26)9-11-20)22-23(27)30(25(33)28-24(22)32)16-18-6-4-3-5-7-18/h3-11,17H,12-16,27H2,1-2H3,(H,28,32,33)
InChIKeyISJOPMALRIMLFN-UHFFFAOYSA-N
MW468.53 g/mol
LogP3.15
Rot. Bonds10

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(3-methylbutyl)propanamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(3-methylbutyl)propanamide (PubChem CID 30841875) has the molecular formula C25H29FN4O4 and a molecular weight of 468.53 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(3-methylbutyl)propanamide
PubChem CID30841875
Molecular FormulaC25H29FN4O4
Molecular Weight468.53 g/mol
Exact Mass468.22
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(3-methylbutyl)propanamide
SMILESCC(C)CCN(C(=O)CCOc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H29FN4O4/c1-17(2)12-14-29(21(31)13-15-34-20-10-8-19(26)9-11-20)22-23(27)30(25(33)28-24(22)32)16-18-6-4-3-5-7-18/h3-11,17H,12-16,27H2,1-2H3,(H,28,32,33)
InChIKeyISJOPMALRIMLFN-UHFFFAOYSA-N
XLogP3.15
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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)-4-methyl-N-(3-methylbutyl)pentanamide
CID 9101793
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-phenoxyacetamide
CID 4805512
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(4-methylphenoxy)propanamide
CID 29297824
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-tert-butylphenoxy)-N-propylpropanamide
CID 24981206
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenoxy)-N-(2-methoxyethyl)propanamide
CID 43059471
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-3-(4-fluorophenoxy)propanamide
CID 30841957
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,2-diphenylacetamide
CID 4816328
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534811
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide
CID 42995892
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-cyanophenoxy)-N-(3-methylbutyl)propanamide
CID 16549445
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-3-(2-methylphenoxy)propanamide
CID 24687151

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(3-methylbutyl)propanamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(3-methylbutyl)propanamide (CID 30841875) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(3-methylbutyl)propanamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(3-methylbutyl)propanamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(3-methylbutyl)propanamide is CC(C)CCN(C(=O)CCOc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(3-methylbutyl)propanamide?
The InChIKey is ISJOPMALRIMLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4/c1-17(2)12-14-29(21(31)13-15-34-20-10-8-19(26)9-11-20)22-23(27)30(25(33)28-24(22)32)16-18-6-4-3-5-7-18/h3-11,17H,12-16,27H2,1-2H3,(H,28,32,33).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(3-methylbutyl)propanamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(3-methylbutyl)propanamide has a molecular weight of 468.53 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 30841875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).