(E)-3-(4-acetamidophenyl)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]prop-2-enamide

C23H22N4O3 — CID 137315075

IUPAC(E)-3-(4-acetamidophenyl)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]prop-2-enamide
SMILESCCc1cc(=O)[nH]c(-c2cccc(NC(=O)/C=C/c3ccc(NC(C)=O)cc3)c2)n1
InChIInChI=1S/C23H22N4O3/c1-3-18-14-22(30)27-23(26-18)17-5-4-6-20(13-17)25-21(29)12-9-16-7-10-19(11-8-16)24-15(2)28/h4-14H,3H2,1-2H3,(H,24,28)(H,25,29)(H,26,27,30)/b12-9+
InChIKeyCSFVTKPHHGWPDU-FMIVXFBMSA-N
MW402.45 g/mol
LogP3.61
Rot. Bonds6

About (E)-3-(4-acetamidophenyl)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]prop-2-enamide

(E)-3-(4-acetamidophenyl)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]prop-2-enamide (PubChem CID 137315075) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is (E)-3-(4-acetamidophenyl)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-acetamidophenyl)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]prop-2-enamide
PubChem CID137315075
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name(E)-3-(4-acetamidophenyl)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]prop-2-enamide
SMILESCCc1cc(=O)[nH]c(-c2cccc(NC(=O)/C=C/c3ccc(NC(C)=O)cc3)c2)n1
InChIInChI=1S/C23H22N4O3/c1-3-18-14-22(30)27-23(26-18)17-5-4-6-20(13-17)25-21(29)12-9-16-7-10-19(11-8-16)24-15(2)28/h4-14H,3H2,1-2H3,(H,24,28)(H,25,29)(H,26,27,30)/b12-9+
InChIKeyCSFVTKPHHGWPDU-FMIVXFBMSA-N
XLogP3.61
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 136731181
2-chloro-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide
CID 146083065
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-(methylamino)butanamide;hydrochloride
CID 137028897
1-amino-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 137094564
4-amino-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-methoxybutanamide
CID 137045988
2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid
CID 137160874
(E)-3-(4-acetamidophenyl)-N-(3-bromophenyl)prop-2-enamide
CID 35437293
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 137094562
N-[(2S)-1-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 135994918
(E)-N-(3-acetamidophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 2671059
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,5-dimethyladamantane-1-carboxamide
CID 136963161
(E)-N-(3-acetamidophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 7741781

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetamidophenyl)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-acetamidophenyl)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]prop-2-enamide (CID 137315075) is (E)-3-(4-acetamidophenyl)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-acetamidophenyl)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-acetamidophenyl)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]prop-2-enamide is CCc1cc(=O)[nH]c(-c2cccc(NC(=O)/C=C/c3ccc(NC(C)=O)cc3)c2)n1.
What is the InChIKey of (E)-3-(4-acetamidophenyl)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]prop-2-enamide?
The InChIKey is CSFVTKPHHGWPDU-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-3-18-14-22(30)27-23(26-18)17-5-4-6-20(13-17)25-21(29)12-9-16-7-10-19(11-8-16)24-15(2)28/h4-14H,3H2,1-2H3,(H,24,28)(H,25,29)(H,26,27,30)/b12-9+.
What are the key properties of (E)-3-(4-acetamidophenyl)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]prop-2-enamide?
(E)-3-(4-acetamidophenyl)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]prop-2-enamide has a molecular weight of 402.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetamidophenyl)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 137315075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).