(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide

C18H15N3O3 — CID 108805807

IUPAC(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESCc1cc(C)nc(NC(=O)/C=C/c2coc3ccccc3c2=O)n1
InChIInChI=1S/C18H15N3O3/c1-11-9-12(2)20-18(19-11)21-16(22)8-7-13-10-24-15-6-4-3-5-14(15)17(13)23/h3-10H,1-2H3,(H,19,20,21,22)/b8-7+
InChIKeyNPFOCYGSSDGLAK-BQYQJAHWSA-N
MW321.34 g/mol
LogP2.85
Rot. Bonds3

About (E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide

(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide (PubChem CID 108805807) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is (E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
PubChem CID108805807
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESCc1cc(C)nc(NC(=O)/C=C/c2coc3ccccc3c2=O)n1
InChIInChI=1S/C18H15N3O3/c1-11-9-12(2)20-18(19-11)21-16(22)8-7-13-10-24-15-6-4-3-5-14(15)17(13)23/h3-10H,1-2H3,(H,19,20,21,22)/b8-7+
InChIKeyNPFOCYGSSDGLAK-BQYQJAHWSA-N
XLogP2.85
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108742529
(E)-N-ethyl-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794102
(E)-N-(2-ethylphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805864
(E)-N-(2-fluorophenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805868
(E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108745072
N,N,4-trimethyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide
CID 108805886
(E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108747949
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805857
(E)-3-(4-oxochromen-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108794040
(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794087
ethyl 2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739232
(E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108748092

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide (CID 108805807) is (E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide is Cc1cc(C)nc(NC(=O)/C=C/c2coc3ccccc3c2=O)n1.
What is the InChIKey of (E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide?
The InChIKey is NPFOCYGSSDGLAK-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-11-9-12(2)20-18(19-11)21-16(22)8-7-13-10-24-15-6-4-3-5-14(15)17(13)23/h3-10H,1-2H3,(H,19,20,21,22)/b8-7+.
What are the key properties of (E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide?
(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide has a molecular weight of 321.34 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide is sourced from PubChem (CID 108805807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).