(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide

C23H25FN4O5 — CID 34053453

IUPAC(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCCCCn1c(N)c(N(Cc2ccco2)C(=O)/C=C/c2ccc(OC)c(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C23H25FN4O5/c1-3-4-11-27-21(25)20(22(30)26-23(27)31)28(14-16-6-5-12-33-16)19(29)10-8-15-7-9-18(32-2)17(24)13-15/h5-10,12-13H,3-4,11,14,25H2,1-2H3,(H,26,30,31)/b10-8+
InChIKeyIUMYKBWDPMSEQY-CSKARUKUSA-N
MW456.47 g/mol
LogP2.91
Rot. Bonds9

About (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide

(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 34053453) has the molecular formula C23H25FN4O5 and a molecular weight of 456.47 g/mol. Its IUPAC name is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID34053453
Molecular FormulaC23H25FN4O5
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCCCCn1c(N)c(N(Cc2ccco2)C(=O)/C=C/c2ccc(OC)c(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C23H25FN4O5/c1-3-4-11-27-21(25)20(22(30)26-23(27)31)28(14-16-6-5-12-33-16)19(29)10-8-15-7-9-18(32-2)17(24)13-15/h5-10,12-13H,3-4,11,14,25H2,1-2H3,(H,26,30,31)/b10-8+
InChIKeyIUMYKBWDPMSEQY-CSKARUKUSA-N
XLogP2.91
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide (CID 34053453) is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide is CCCCn1c(N)c(N(Cc2ccco2)C(=O)/C=C/c2ccc(OC)c(F)c2)c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is IUMYKBWDPMSEQY-CSKARUKUSA-N. The full InChI is InChI=1S/C23H25FN4O5/c1-3-4-11-27-21(25)20(22(30)26-23(27)31)28(14-16-6-5-12-33-16)19(29)10-8-15-7-9-18(32-2)17(24)13-15/h5-10,12-13H,3-4,11,14,25H2,1-2H3,(H,26,30,31)/b10-8+.
What are the key properties of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 456.47 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 34053453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).