N-(1,3-dihydro-2-benzofuran-5-yl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

C17H17N3O4 — CID 136519483

IUPACN-(1,3-dihydro-2-benzofuran-5-yl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCn1cc(C=CC(=O)Nc2ccc3c(c2)COC3)c(=O)n(C)c1=O
InChIInChI=1S/C17H17N3O4/c1-19-8-11(16(22)20(2)17(19)23)4-6-15(21)18-14-5-3-12-9-24-10-13(12)7-14/h3-8H,9-10H2,1-2H3,(H,18,21)
InChIKeyHNTKYIUCNJMNIS-UHFFFAOYSA-N
MW327.34 g/mol
LogP0.77
Rot. Bonds3

About N-(1,3-dihydro-2-benzofuran-5-yl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

N-(1,3-dihydro-2-benzofuran-5-yl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (PubChem CID 136519483) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-(1,3-dihydro-2-benzofuran-5-yl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,3-dihydro-2-benzofuran-5-yl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
PubChem CID136519483
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC NameN-(1,3-dihydro-2-benzofuran-5-yl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCn1cc(C=CC(=O)Nc2ccc3c(c2)COC3)c(=O)n(C)c1=O
InChIInChI=1S/C17H17N3O4/c1-19-8-11(16(22)20(2)17(19)23)4-6-15(21)18-14-5-3-12-9-24-10-13(12)7-14/h3-8H,9-10H2,1-2H3,(H,18,21)
InChIKeyHNTKYIUCNJMNIS-UHFFFAOYSA-N
XLogP0.77
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.77
H-Bond Donors ≤ 51
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-(3-acetylphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 33219428
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(9-ethylcarbazol-3-yl)prop-2-enamide
CID 33248445
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[3-(methoxymethyl)phenyl]prop-2-enamide
CID 33101063
(E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 52711627
3-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 33225368
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
CID 94108884
(E)-N-(1-adamantyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 33217316
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 33263182
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide
CID 17491136
(E)-N-(2-cyclopentyloxyphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 47068220
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 46531858
5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42153101

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydro-2-benzofuran-5-yl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The IUPAC name of N-(1,3-dihydro-2-benzofuran-5-yl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (CID 136519483) is N-(1,3-dihydro-2-benzofuran-5-yl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for N-(1,3-dihydro-2-benzofuran-5-yl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for N-(1,3-dihydro-2-benzofuran-5-yl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is Cn1cc(C=CC(=O)Nc2ccc3c(c2)COC3)c(=O)n(C)c1=O.
What is the InChIKey of N-(1,3-dihydro-2-benzofuran-5-yl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The InChIKey is HNTKYIUCNJMNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-19-8-11(16(22)20(2)17(19)23)4-6-15(21)18-14-5-3-12-9-24-10-13(12)7-14/h3-8H,9-10H2,1-2H3,(H,18,21).
What are the key properties of N-(1,3-dihydro-2-benzofuran-5-yl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
N-(1,3-dihydro-2-benzofuran-5-yl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide has a molecular weight of 327.34 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydro-2-benzofuran-5-yl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 136519483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).