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

C21H27FN4O5 — CID 34052379

IUPAC(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)/C=C/c2ccc(OC)c(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H27FN4O5/c1-4-5-10-26-19(23)18(20(28)24-21(26)29)25(11-12-30-2)17(27)9-7-14-6-8-16(31-3)15(22)13-14/h6-9,13H,4-5,10-12,23H2,1-3H3,(H,24,28,29)/b9-7+
InChIKeyJVBBXHJWMLCKGZ-VQHVLOKHSA-N
MW434.47 g/mol
LogP1.76
Rot. Bonds10

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

(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 34052379) has the molecular formula C21H27FN4O5 and a molecular weight of 434.47 g/mol. Its IUPAC name is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
PubChem CID34052379
Molecular FormulaC21H27FN4O5
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)/C=C/c2ccc(OC)c(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H27FN4O5/c1-4-5-10-26-19(23)18(20(28)24-21(26)29)25(11-12-30-2)17(27)9-7-14-6-8-16(31-3)15(22)13-14/h6-9,13H,4-5,10-12,23H2,1-3H3,(H,24,28,29)/b9-7+
InChIKeyJVBBXHJWMLCKGZ-VQHVLOKHSA-N
XLogP1.76
TPSA119.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.76
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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Related Compounds

(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(4-butoxy-3-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 55344818
(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)-N-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 26185744
(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 26120716
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(5-bromo-2-methoxyphenyl)-N-butylprop-2-enamide
CID 16550099
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 78847235
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide
CID 29441374
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 24687834
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 31494741
(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 29403364
(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(furan-2-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 6215046
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 71904469

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-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide (CID 34052379) is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)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-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide is CCCCn1c(N)c(N(CCOC)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-(2-methoxyethyl)prop-2-enamide?
The InChIKey is JVBBXHJWMLCKGZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H27FN4O5/c1-4-5-10-26-19(23)18(20(28)24-21(26)29)25(11-12-30-2)17(27)9-7-14-6-8-16(31-3)15(22)13-14/h6-9,13H,4-5,10-12,23H2,1-3H3,(H,24,28,29)/b9-7+.
What are the key properties of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide?
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 434.47 g/mol, XLogP of 1.76, 10 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-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 34052379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).