(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide

C22H23FN4O3S — CID 55504618

IUPAC(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide
SMILESCCCCn1c(N)c(N(C)C(=O)/C=C/c2ccc(-c3ccc(F)cc3)s2)c(=O)[nH]c1=O
InChIInChI=1S/C22H23FN4O3S/c1-3-4-13-27-20(24)19(21(29)25-22(27)30)26(2)18(28)12-10-16-9-11-17(31-16)14-5-7-15(23)8-6-14/h5-12H,3-4,13,24H2,1-2H3,(H,25,29,30)/b12-10+
InChIKeyUUWKRCOLDNQBAY-ZRDIBKRKSA-N
MW442.52 g/mol
LogP3.46
Rot. Bonds7

About (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide

(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide (PubChem CID 55504618) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide
PubChem CID55504618
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide
SMILESCCCCn1c(N)c(N(C)C(=O)/C=C/c2ccc(-c3ccc(F)cc3)s2)c(=O)[nH]c1=O
InChIInChI=1S/C22H23FN4O3S/c1-3-4-13-27-20(24)19(21(29)25-22(27)30)26(2)18(28)12-10-16-9-11-17(31-16)14-5-7-15(23)8-6-14/h5-12H,3-4,13,24H2,1-2H3,(H,25,29,30)/b12-10+
InChIKeyUUWKRCOLDNQBAY-ZRDIBKRKSA-N
XLogP3.46
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide?
The IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide (CID 55504618) is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide is CCCCn1c(N)c(N(C)C(=O)/C=C/c2ccc(-c3ccc(F)cc3)s2)c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide?
The InChIKey is UUWKRCOLDNQBAY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-3-4-13-27-20(24)19(21(29)25-22(27)30)26(2)18(28)12-10-16-9-11-17(31-16)14-5-7-15(23)8-6-14/h5-12H,3-4,13,24H2,1-2H3,(H,25,29,30)/b12-10+.
What are the key properties of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide?
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide has a molecular weight of 442.52 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 55504618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).