(E)-3-(2-chlorophenyl)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide

C21H17ClFN3O2 — CID 122303350

IUPAC(E)-3-(2-chlorophenyl)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide
SMILESCc1nc(Oc2ccccc2F)nc(C)c1NC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C21H17ClFN3O2/c1-13-20(26-19(27)12-11-15-7-3-4-8-16(15)22)14(2)25-21(24-13)28-18-10-6-5-9-17(18)23/h3-12H,1-2H3,(H,26,27)/b12-11+
InChIKeyWYHGNAWPEWKKMC-VAWYXSNFSA-N
MW397.84 g/mol
LogP5.33
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide (PubChem CID 122303350) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide
PubChem CID122303350
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC Name(E)-3-(2-chlorophenyl)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide
SMILESCc1nc(Oc2ccccc2F)nc(C)c1NC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C21H17ClFN3O2/c1-13-20(26-19(27)12-11-15-7-3-4-8-16(15)22)14(2)25-21(24-13)28-18-10-6-5-9-17(18)23/h3-12H,1-2H3,(H,26,27)/b12-11+
InChIKeyWYHGNAWPEWKKMC-VAWYXSNFSA-N
XLogP5.33
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.84
LogP ≤ 55.33
H-Bond Donors ≤ 51
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-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 122303446
N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2-phenylacetamide
CID 122303244
(E)-N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-3-(2-fluorophenyl)prop-2-enamide
CID 122303106
N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-4-methylbenzamide
CID 122303223
3-(2-chlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 966058
N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 91969103
N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3,5-dinitrobenzamide
CID 122303565
2-(2,4-difluorophenyl)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]acetamide
CID 122303430
3-(2,3-dichlorophenyl)-N-(2,6-difluorophenyl)prop-2-enamide
CID 76859976
N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 122303389
(E)-3-(2-chlorophenyl)-N-[6-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 6025623
(E)-N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-3-(2-fluorophenyl)prop-2-enamide
CID 122356950

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide (CID 122303350) is (E)-3-(2-chlorophenyl)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide is Cc1nc(Oc2ccccc2F)nc(C)c1NC(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide?
The InChIKey is WYHGNAWPEWKKMC-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c1-13-20(26-19(27)12-11-15-7-3-4-8-16(15)22)14(2)25-21(24-13)28-18-10-6-5-9-17(18)23/h3-12H,1-2H3,(H,26,27)/b12-11+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide has a molecular weight of 397.84 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 122303350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).