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

C22H23FN4O4 — CID 26195724

IUPAC(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCCCCn1c(N)c(N(Cc2ccco2)C(=O)/C=C/c2ccccc2F)c(=O)[nH]c1=O
InChIInChI=1S/C22H23FN4O4/c1-2-3-12-26-20(24)19(21(29)25-22(26)30)27(14-16-8-6-13-31-16)18(28)11-10-15-7-4-5-9-17(15)23/h4-11,13H,2-3,12,14,24H2,1H3,(H,25,29,30)/b11-10+
InChIKeyXYWLAEKUUDMFRB-ZHACJKMWSA-N
MW426.45 g/mol
LogP2.90
Rot. Bonds8

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

(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 26195724) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID26195724
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCCCCn1c(N)c(N(Cc2ccco2)C(=O)/C=C/c2ccccc2F)c(=O)[nH]c1=O
InChIInChI=1S/C22H23FN4O4/c1-2-3-12-26-20(24)19(21(29)25-22(26)30)27(14-16-8-6-13-31-16)18(28)11-10-15-7-4-5-9-17(15)23/h4-11,13H,2-3,12,14,24H2,1H3,(H,25,29,30)/b11-10+
InChIKeyXYWLAEKUUDMFRB-ZHACJKMWSA-N
XLogP2.90
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.90
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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Related Compounds

(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-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 26195847
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(2-methylphenyl)acetamide
CID 30846728
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-butylsulfanyl-N-(furan-2-ylmethyl)acetamide
CID 30842008
N-[4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(furan-2-ylmethyl)amino]-4-oxobutyl]benzamide
CID 39768831
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)cyclobutanecarboxamide
CID 7918639
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-tert-butyl-N-(furan-2-ylmethyl)benzamide
CID 26195848
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenoxybenzamide
CID 26195852
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(furan-2-ylmethyl)-3-(2-methylprop-2-enyl)thiourea
CID 9093726
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 26195712
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(difluoromethoxy)-N-(furan-2-ylmethyl)benzamide
CID 26195713
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-methoxybenzamide
CID 8917753

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide (CID 26195724) is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)-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-(2-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide is CCCCn1c(N)c(N(Cc2ccco2)C(=O)/C=C/c2ccccc2F)c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is XYWLAEKUUDMFRB-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-2-3-12-26-20(24)19(21(29)25-22(26)30)27(14-16-8-6-13-31-16)18(28)11-10-15-7-4-5-9-17(15)23/h4-11,13H,2-3,12,14,24H2,1H3,(H,25,29,30)/b11-10+.
What are the key properties of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 426.45 g/mol, XLogP of 2.90, 8 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-(2-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 26195724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).