2-(2-chloro-5-ethylphenyl)-5-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-methylidene-1H-pyrimidine

C20H22ClFN2 — CID 166797833

IUPAC2-(2-chloro-5-ethylphenyl)-5-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-methylidene-1H-pyrimidine
SMILESC=C1NC(c2cc(CC)ccc2Cl)=NC(C(/C=C\CC)=C/C)=C1F
InChIInChI=1S/C20H22ClFN2/c1-5-8-9-15(7-3)19-18(22)13(4)23-20(24-19)16-12-14(6-2)10-11-17(16)21/h7-12H,4-6H2,1-3H3,(H,23,24)/b9-8-,15-7+
InChIKeyRTDXRJRMMWYMRP-WNVJXHEZSA-N
MW344.86 g/mol
LogP5.86
Rot. Bonds5

About 2-(2-chloro-5-ethylphenyl)-5-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-methylidene-1H-pyrimidine

2-(2-chloro-5-ethylphenyl)-5-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-methylidene-1H-pyrimidine (PubChem CID 166797833) has the molecular formula C20H22ClFN2 and a molecular weight of 344.86 g/mol. Its IUPAC name is 2-(2-chloro-5-ethylphenyl)-5-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-methylidene-1H-pyrimidine.

Molecular Properties

Compound Name2-(2-chloro-5-ethylphenyl)-5-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-methylidene-1H-pyrimidine
PubChem CID166797833
Molecular FormulaC20H22ClFN2
Molecular Weight344.86 g/mol
Exact Mass344.15
IUPAC Name2-(2-chloro-5-ethylphenyl)-5-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-methylidene-1H-pyrimidine
SMILESC=C1NC(c2cc(CC)ccc2Cl)=NC(C(/C=C\CC)=C/C)=C1F
InChIInChI=1S/C20H22ClFN2/c1-5-8-9-15(7-3)19-18(22)13(4)23-20(24-19)16-12-14(6-2)10-11-17(16)21/h7-12H,4-6H2,1-3H3,(H,23,24)/b9-8-,15-7+
InChIKeyRTDXRJRMMWYMRP-WNVJXHEZSA-N
XLogP5.86
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.86
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorophenyl)-6-methyl-2,2-bis(trifluoromethyl)-2H-pyrido[1,2-a][1,3,5]triazine
CID 620577
2-(4-chlorophenyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 57098023
4-[4-chloro-3-(trifluoromethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-1H-pyrimidine-4,5-diamine
CID 87381315
N-[C-(2-chloro-5-ethylphenyl)-N-[1-(3-ethyl-4-fluorophenyl)ethenyl]carbonimidoyl]acetamide
CID 138483366
N-[C-[2-chloro-5-[[1-(trifluoromethyl)cyclohexyl]methyl]phenyl]-N-(1-phenylethenyl)carbonimidoyl]acetamide
CID 138483511
3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N'-cyanobenzenecarboximidamide
CID 140882461
1-(2-chloro-3-methylphenyl)-N-methyl-1-[2-methylidene-5-(trifluoromethyl)-1-pyridinyl]methanimine
CID 142269353
4-chloro-3-(fluoromethyl)-N'-[(4-methylphenyl)methyl]benzenecarboximidamide
CID 144678364
N-[[4-chloro-3-[4-[(2Z)-5-fluoro-1-iminopenta-2,4-dien-2-yl]-6-methylidene-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine
CID 166797898
N-[[4-chloro-3-[6-ethenylidene-4-(3-fluoro-4-methylphenyl)-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine
CID 176541403
2-(2-chloro-4-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione
CID 106475031
2-(2-chloro-4-fluorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475528

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-ethylphenyl)-5-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-methylidene-1H-pyrimidine?
The IUPAC name of 2-(2-chloro-5-ethylphenyl)-5-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-methylidene-1H-pyrimidine (CID 166797833) is 2-(2-chloro-5-ethylphenyl)-5-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-methylidene-1H-pyrimidine.
What is the SMILES notation for 2-(2-chloro-5-ethylphenyl)-5-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-methylidene-1H-pyrimidine?
The canonical SMILES for 2-(2-chloro-5-ethylphenyl)-5-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-methylidene-1H-pyrimidine is C=C1NC(c2cc(CC)ccc2Cl)=NC(C(/C=C\CC)=C/C)=C1F.
What is the InChIKey of 2-(2-chloro-5-ethylphenyl)-5-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-methylidene-1H-pyrimidine?
The InChIKey is RTDXRJRMMWYMRP-WNVJXHEZSA-N. The full InChI is InChI=1S/C20H22ClFN2/c1-5-8-9-15(7-3)19-18(22)13(4)23-20(24-19)16-12-14(6-2)10-11-17(16)21/h7-12H,4-6H2,1-3H3,(H,23,24)/b9-8-,15-7+.
What are the key properties of 2-(2-chloro-5-ethylphenyl)-5-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-methylidene-1H-pyrimidine?
2-(2-chloro-5-ethylphenyl)-5-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-methylidene-1H-pyrimidine has a molecular weight of 344.86 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-ethylphenyl)-5-fluoro-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-methylidene-1H-pyrimidine is sourced from PubChem (CID 166797833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).