(4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one

C19H21ClFN5O2 — CID 172918288

IUPAC(4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one
SMILESCc1cccc(Cl)c1CC(=O)C/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C19H21ClFN5O2/c1-13-3-2-4-16(20)15(13)11-14(27)5-6-23-25-19-22-12-17(21)18(24-19)26-7-9-28-10-8-26/h2-4,6,12H,5,7-11H2,1H3,(H,22,24,25)/b23-6+
InChIKeySYIRSOLPNKEKBR-TXNBCWFRSA-N
MW405.86 g/mol
LogP3.01
Rot. Bonds7

About (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one

(4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one (PubChem CID 172918288) has the molecular formula C19H21ClFN5O2 and a molecular weight of 405.86 g/mol. Its IUPAC name is (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one.

Molecular Properties

Compound Name(4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one
PubChem CID172918288
Molecular FormulaC19H21ClFN5O2
Molecular Weight405.86 g/mol
Exact Mass405.14
IUPAC Name(4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one
SMILESCc1cccc(Cl)c1CC(=O)C/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C19H21ClFN5O2/c1-13-3-2-4-16(20)15(13)11-14(27)5-6-23-25-19-22-12-17(21)18(24-19)26-7-9-28-10-8-26/h2-4,6,12H,5,7-11H2,1H3,(H,22,24,25)/b23-6+
InChIKeySYIRSOLPNKEKBR-TXNBCWFRSA-N
XLogP3.01
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one?
The IUPAC name of (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one (CID 172918288) is (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one.
What is the SMILES notation for (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one?
The canonical SMILES for (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one is Cc1cccc(Cl)c1CC(=O)C/C=N/Nc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one?
The InChIKey is SYIRSOLPNKEKBR-TXNBCWFRSA-N. The full InChI is InChI=1S/C19H21ClFN5O2/c1-13-3-2-4-16(20)15(13)11-14(27)5-6-23-25-19-22-12-17(21)18(24-19)26-7-9-28-10-8-26/h2-4,6,12H,5,7-11H2,1H3,(H,22,24,25)/b23-6+.
What are the key properties of (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one?
(4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one has a molecular weight of 405.86 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2-chloro-6-methylphenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]butan-2-one is sourced from PubChem (CID 172918288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).