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

C20H25ClN4O4 — CID 26186042

IUPAC(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)/C=C/c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H25ClN4O4/c1-3-4-11-25-18(22)17(19(27)23-20(25)28)24(12-13-29-2)16(26)10-7-14-5-8-15(21)9-6-14/h5-10H,3-4,11-13,22H2,1-2H3,(H,23,27,28)/b10-7+
InChIKeyCPGZYRPYJZVFRP-JXMROGBWSA-N
MW420.90 g/mol
LogP2.27
Rot. Bonds9

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

(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 26186042) has the molecular formula C20H25ClN4O4 and a molecular weight of 420.90 g/mol. Its IUPAC name is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide
PubChem CID26186042
Molecular FormulaC20H25ClN4O4
Molecular Weight420.90 g/mol
Exact Mass420.16
IUPAC Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)/C=C/c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H25ClN4O4/c1-3-4-11-25-18(22)17(19(27)23-20(25)28)24(12-13-29-2)16(26)10-7-14-5-8-15(21)9-6-14/h5-10H,3-4,11-13,22H2,1-2H3,(H,23,27,28)/b10-7+
InChIKeyCPGZYRPYJZVFRP-JXMROGBWSA-N
XLogP2.27
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 52.27
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-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 34052379
(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-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide
CID 29441374
(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(4-butoxy-3-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 55344818
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 24687834
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 71904469
(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-3-(furan-2-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 6215046
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 7995118
(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
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 26186059
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)-3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 31494741

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide (CID 26186042) is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide is CCCCn1c(N)c(N(CCOC)C(=O)/C=C/c2ccc(Cl)cc2)c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is CPGZYRPYJZVFRP-JXMROGBWSA-N. The full InChI is InChI=1S/C20H25ClN4O4/c1-3-4-11-25-18(22)17(19(27)23-20(25)28)24(12-13-29-2)16(26)10-7-14-5-8-15(21)9-6-14/h5-10H,3-4,11-13,22H2,1-2H3,(H,23,27,28)/b10-7+.
What are the key properties of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide?
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 420.90 g/mol, XLogP of 2.27, 9 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-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 26186042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).