N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide

C24H25FN4O3 — CID 4816311

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide
SMILESCCCCN(C(=O)C=Cc1cccc(F)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H25FN4O3/c1-2-3-14-28(20(30)13-12-17-10-7-11-19(25)15-17)21-22(26)29(24(32)27-23(21)31)16-18-8-5-4-6-9-18/h4-13,15H,2-3,14,16,26H2,1H3,(H,27,31,32)
InChIKeyNJVSLLOPZRJYOS-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.15
Rot. Bonds8

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide (PubChem CID 4816311) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide
PubChem CID4816311
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide
SMILESCCCCN(C(=O)C=Cc1cccc(F)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H25FN4O3/c1-2-3-14-28(20(30)13-12-17-10-7-11-19(25)15-17)21-22(26)29(24(32)27-23(21)31)16-18-8-5-4-6-9-18/h4-13,15H,2-3,14,16,26H2,1H3,(H,27,31,32)
InChIKeyNJVSLLOPZRJYOS-UHFFFAOYSA-N
XLogP3.15
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide
CID 29441374
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 26185744
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 71904469
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3-methylphenyl)prop-2-enamide
CID 31492505
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 26195924
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3,5-dimethylbenzamide
CID 4816306
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-chlorobenzamide
CID 4791007
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(2,6-dichlorophenyl)acetamide
CID 4816310
(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 26120716
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(3-fluorophenyl)methyl-methylamino]-N-methylacetamide
CID 4848053
(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-thiophen-2-ylprop-2-enamide
CID 8801167
(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide
CID 26176034

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide (CID 4816311) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide is CCCCN(C(=O)C=Cc1cccc(F)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide?
The InChIKey is NJVSLLOPZRJYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-2-3-14-28(20(30)13-12-17-10-7-11-19(25)15-17)21-22(26)29(24(32)27-23(21)31)16-18-8-5-4-6-9-18/h4-13,15H,2-3,14,16,26H2,1H3,(H,27,31,32).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide has a molecular weight of 436.49 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 4816311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).