1-[3-[2-chloro-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one

C21H16ClFN2O — CID 152930433

IUPAC1-[3-[2-chloro-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Cl)ncc2Cc2cccc(F)c2)c1
InChIInChI=1S/C21H16ClFN2O/c1-2-19(26)12-15-5-3-7-16(9-15)20-17(13-24-21(22)25-20)10-14-6-4-8-18(23)11-14/h2-9,11,13H,1,10,12H2
InChIKeyUKWAGEPCQACUSD-UHFFFAOYSA-N
MW366.82 g/mol
LogP4.82
Rot. Bonds6

About 1-[3-[2-chloro-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-[2-chloro-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 152930433) has the molecular formula C21H16ClFN2O and a molecular weight of 366.82 g/mol. Its IUPAC name is 1-[3-[2-chloro-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[2-chloro-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID152930433
Molecular FormulaC21H16ClFN2O
Molecular Weight366.82 g/mol
Exact Mass366.09
IUPAC Name1-[3-[2-chloro-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Cl)ncc2Cc2cccc(F)c2)c1
InChIInChI=1S/C21H16ClFN2O/c1-2-19(26)12-15-5-3-7-16(9-15)20-17(13-24-21(22)25-20)10-14-6-4-8-18(23)11-14/h2-9,11,13H,1,10,12H2
InChIKeyUKWAGEPCQACUSD-UHFFFAOYSA-N
XLogP4.82
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 159991280
2-chloro-4-[(3-fluorophenyl)methyl]-5-methylpyrimidine
CID 133188343
2-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]acetic acid
CID 131869835
1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158218313
1-(4-fluorophenyl)but-3-en-2-one
CID 21099291
2-[3-(2-chloro-4-fluorophenyl)phenyl]acetic acid
CID 155508313
butyl 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate
CID 156801442
1-(4-chlorophenyl)-3-(3-fluorophenyl)propan-2-one
CID 39362692
1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 161146229
2-chloro-5-fluoro-N-[(3-fluorophenyl)methyl]pyrimidin-4-amine
CID 79080713
2-(3-fluorophenyl)-N-[5-(prop-2-enylamino)-2-pyridinyl]acetamide
CID 113023879
2-(3-fluorophenyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 39221992

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-chloro-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[2-chloro-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 152930433) is 1-[3-[2-chloro-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[2-chloro-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[2-chloro-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2nc(Cl)ncc2Cc2cccc(F)c2)c1.
What is the InChIKey of 1-[3-[2-chloro-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is UKWAGEPCQACUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O/c1-2-19(26)12-15-5-3-7-16(9-15)20-17(13-24-21(22)25-20)10-14-6-4-8-18(23)11-14/h2-9,11,13H,1,10,12H2.
What are the key properties of 1-[3-[2-chloro-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[3-[2-chloro-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 366.82 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-chloro-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 152930433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).