(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

C21H22N4O5 — CID 55457385

IUPAC(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C21H22N4O5/c1-5-30-16-8-6-13(10-17(16)29-4)7-9-18(26)23-14-11-15-19(22-12-14)24(2)21(28)25(3)20(15)27/h6-12H,5H2,1-4H3,(H,23,26)/b9-7+
InChIKeyUKLVCDNTGCXNLB-VQHVLOKHSA-N
MW410.43 g/mol
LogP1.69
Rot. Bonds6

About (E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 55457385) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is (E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
PubChem CID55457385
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C21H22N4O5/c1-5-30-16-8-6-13(10-17(16)29-4)7-9-18(26)23-14-11-15-19(22-12-14)24(2)21(28)25(3)20(15)27/h6-12H,5H2,1-4H3,(H,23,26)/b9-7+
InChIKeyUKLVCDNTGCXNLB-VQHVLOKHSA-N
XLogP1.69
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxy-3-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 39953622
(E)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 134024985
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545
(E)-N-(4-aminophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 28854464
3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 78791975
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide
CID 55456862
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
(E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 26956071
N-[4-(dimethylamino)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5183388
(E)-N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 10406213
N-[4-(diethylamino)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5183385
(E)-N-(3-chloro-4-methoxyphenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5449139

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (CID 55457385) is (E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)cc1OC.
What is the InChIKey of (E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is UKLVCDNTGCXNLB-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-5-30-16-8-6-13(10-17(16)29-4)7-9-18(26)23-14-11-15-19(22-12-14)24(2)21(28)25(3)20(15)27/h6-12H,5H2,1-4H3,(H,23,26)/b9-7+.
What are the key properties of (E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 410.43 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 55457385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).