1-[1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(3-ethylphenyl)urea

C21H19ClFN3O2 — CID 52946740

IUPAC1-[1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(3-ethylphenyl)urea
SMILESCCc1cccc(NC(=O)Nc2cccn(Cc3ccc(F)cc3Cl)c2=O)c1
InChIInChI=1S/C21H19ClFN3O2/c1-2-14-5-3-6-17(11-14)24-21(28)25-19-7-4-10-26(20(19)27)13-15-8-9-16(23)12-18(15)22/h3-12H,2,13H2,1H3,(H2,24,25,28)
InChIKeyAJRLDQNKNQMUPY-UHFFFAOYSA-N
MW399.85 g/mol
LogP4.90
Rot. Bonds5

About 1-[1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(3-ethylphenyl)urea

1-[1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(3-ethylphenyl)urea (PubChem CID 52946740) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(3-ethylphenyl)urea.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(3-ethylphenyl)urea
PubChem CID52946740
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name1-[1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(3-ethylphenyl)urea
SMILESCCc1cccc(NC(=O)Nc2cccn(Cc3ccc(F)cc3Cl)c2=O)c1
InChIInChI=1S/C21H19ClFN3O2/c1-2-14-5-3-6-17(11-14)24-21(28)25-19-7-4-10-26(20(19)27)13-15-8-9-16(23)12-18(15)22/h3-12H,2,13H2,1H3,(H2,24,25,28)
InChIKeyAJRLDQNKNQMUPY-UHFFFAOYSA-N
XLogP4.90
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-1-(2-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-3-oxoprop-1-enyl)-5-chlorophenyl)urea
CID 9980155
(2S)-2-{[(2-chlorophenyl)methyl][(4-fluorophenyl)carbamoyl]amino}-N-hydroxypropanamide
CID 23645834
2-{[(2-chlorophenyl)methyl][(2,4-difluorophenyl)carbamoyl]amino}-N-hydroxypropanamide
CID 23645837
N-4-Fluorophenylureido-N-2-chlorobenzyl-L-alanine
CID 23645821
(2S)-2-[(4-chlorophenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide
CID 168297674
2-[[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide
CID 2469805
N-(2-(3-(4-(4-fluorobenzyl)piperazin-1-yl)-3-oxoprop-1-enyl)-5-chlorophenyl)acetamide
CID 10001921
2-(3-(4-chlorophenyl)-1-(cyclopropylmethyl)ureido)-N-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)acetamide
CID 15965462
1-(2-Chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]urea
CID 52946739
6-{4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione
CID 156905883
2-{[(3-chlorophenyl)carbamoyl][(2-chlorophenyl)methyl]amino}-N-hydroxypropanamide
CID 23645835
2-{[(4-chlorophenyl)carbamoyl][(2-chlorophenyl)methyl]amino}-N-hydroxypropanamide
CID 23645836

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(3-ethylphenyl)urea?
The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(3-ethylphenyl)urea (CID 52946740) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(3-ethylphenyl)urea.
What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(3-ethylphenyl)urea?
The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(3-ethylphenyl)urea is CCc1cccc(NC(=O)Nc2cccn(Cc3ccc(F)cc3Cl)c2=O)c1.
What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(3-ethylphenyl)urea?
The InChIKey is AJRLDQNKNQMUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-2-14-5-3-6-17(11-14)24-21(28)25-19-7-4-10-26(20(19)27)13-15-8-9-16(23)12-18(15)22/h3-12H,2,13H2,1H3,(H2,24,25,28).
What are the key properties of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(3-ethylphenyl)urea?
1-[1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(3-ethylphenyl)urea has a molecular weight of 399.85 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(3-ethylphenyl)urea is sourced from PubChem (CID 52946740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).