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

C21H27FN4O3 — CID 26185744

IUPAC(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)prop-2-enamide
SMILESCCCCN(C(=O)/C=C/c1ccc(F)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H27FN4O3/c1-3-5-13-25(17(27)12-9-15-7-10-16(22)11-8-15)18-19(23)26(14-6-4-2)21(29)24-20(18)28/h7-12H,3-6,13-14,23H2,1-2H3,(H,24,28,29)/b12-9+
InChIKeyPPIWIVWWIUFAQE-FMIVXFBMSA-N
MW402.47 g/mol
LogP2.90
Rot. Bonds9

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

(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 26185744) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)prop-2-enamide
PubChem CID26185744
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)prop-2-enamide
SMILESCCCCN(C(=O)/C=C/c1ccc(F)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H27FN4O3/c1-3-5-13-25(17(27)12-9-15-7-10-16(22)11-8-15)18-19(23)26(14-6-4-2)21(29)24-20(18)28/h7-12H,3-6,13-14,23H2,1-2H3,(H,24,28,29)/b12-9+
InChIKeyPPIWIVWWIUFAQE-FMIVXFBMSA-N
XLogP2.90
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.90
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)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 26186042
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 34052379
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-fluorophenyl)prop-2-enamide
CID 4816311
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[2-(difluoromethoxy)phenyl]-N-propylprop-2-enamide
CID 16594296
(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2552453
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(5-bromo-2-methoxyphenyl)-N-butylprop-2-enamide
CID 16550099
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-nitrophenyl)-N-pentylprop-2-enamide
CID 26205814
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3,4-difluorobenzamide
CID 30434613
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 26195924
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide
CID 55504618
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butylpentanamide
CID 31491993

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)prop-2-enamide (CID 26185744) is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)prop-2-enamide is CCCCN(C(=O)/C=C/c1ccc(F)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is PPIWIVWWIUFAQE-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-3-5-13-25(17(27)12-9-15-7-10-16(22)11-8-15)18-19(23)26(14-6-4-2)21(29)24-20(18)28/h7-12H,3-6,13-14,23H2,1-2H3,(H,24,28,29)/b12-9+.
What are the key properties of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 402.47 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 26185744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).