1-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-cyanophenyl)urea

C20H14ClFN4O2 — CID 1450135

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)Nc2cccn(Cc3c(F)cccc3Cl)c2=O)cc1
InChIInChI=1S/C20H14ClFN4O2/c21-16-3-1-4-17(22)15(16)12-26-10-2-5-18(19(26)27)25-20(28)24-14-8-6-13(11-23)7-9-14/h1-10H,12H2,(H2,24,25,28)
InChIKeyXBZUKIAWQHCWPU-UHFFFAOYSA-N
MW396.81 g/mol
LogP4.20
Rot. Bonds4

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-cyanophenyl)urea

1-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-cyanophenyl)urea (PubChem CID 1450135) has the molecular formula C20H14ClFN4O2 and a molecular weight of 396.81 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-cyanophenyl)urea.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-cyanophenyl)urea
PubChem CID1450135
Molecular FormulaC20H14ClFN4O2
Molecular Weight396.81 g/mol
Exact Mass396.08
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)Nc2cccn(Cc3c(F)cccc3Cl)c2=O)cc1
InChIInChI=1S/C20H14ClFN4O2/c21-16-3-1-4-17(22)15(16)12-26-10-2-5-18(19(26)27)25-20(28)24-14-8-6-13(11-23)7-9-14/h1-10H,12H2,(H2,24,25,28)
InChIKeyXBZUKIAWQHCWPU-UHFFFAOYSA-N
XLogP4.20
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-cyanophenyl)urea?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-cyanophenyl)urea (CID 1450135) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-cyanophenyl)urea.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-cyanophenyl)urea?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-cyanophenyl)urea is N#Cc1ccc(NC(=O)Nc2cccn(Cc3c(F)cccc3Cl)c2=O)cc1.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-cyanophenyl)urea?
The InChIKey is XBZUKIAWQHCWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O2/c21-16-3-1-4-17(22)15(16)12-26-10-2-5-18(19(26)27)25-20(28)24-14-8-6-13(11-23)7-9-14/h1-10H,12H2,(H2,24,25,28).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-cyanophenyl)urea?
1-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-cyanophenyl)urea has a molecular weight of 396.81 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-cyanophenyl)urea is sourced from PubChem (CID 1450135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).