1-(2-bromo-4-morpholin-2-ylphenyl)-3-(6-cyano-3-pyridinyl)urea

C17H16BrN5O2 — CID 71086833

IUPAC1-(2-bromo-4-morpholin-2-ylphenyl)-3-(6-cyano-3-pyridinyl)urea
SMILESN#Cc1ccc(NC(=O)Nc2ccc(C3CNCCO3)cc2Br)cn1
InChIInChI=1S/C17H16BrN5O2/c18-14-7-11(16-10-20-5-6-25-16)1-4-15(14)23-17(24)22-13-3-2-12(8-19)21-9-13/h1-4,7,9,16,20H,5-6,10H2,(H2,22,23,24)
InChIKeyPQNUQZDJRDTYEQ-UHFFFAOYSA-N
MW402.25 g/mol
LogP3.02
Rot. Bonds3

About 1-(2-bromo-4-morpholin-2-ylphenyl)-3-(6-cyano-3-pyridinyl)urea

1-(2-bromo-4-morpholin-2-ylphenyl)-3-(6-cyano-3-pyridinyl)urea (PubChem CID 71086833) has the molecular formula C17H16BrN5O2 and a molecular weight of 402.25 g/mol. Its IUPAC name is 1-(2-bromo-4-morpholin-2-ylphenyl)-3-(6-cyano-3-pyridinyl)urea.

Molecular Properties

Compound Name1-(2-bromo-4-morpholin-2-ylphenyl)-3-(6-cyano-3-pyridinyl)urea
PubChem CID71086833
Molecular FormulaC17H16BrN5O2
Molecular Weight402.25 g/mol
Exact Mass401.05
IUPAC Name1-(2-bromo-4-morpholin-2-ylphenyl)-3-(6-cyano-3-pyridinyl)urea
SMILESN#Cc1ccc(NC(=O)Nc2ccc(C3CNCCO3)cc2Br)cn1
InChIInChI=1S/C17H16BrN5O2/c18-14-7-11(16-10-20-5-6-25-16)1-4-15(14)23-17(24)22-13-3-2-12(8-19)21-9-13/h1-4,7,9,16,20H,5-6,10H2,(H2,22,23,24)
InChIKeyPQNUQZDJRDTYEQ-UHFFFAOYSA-N
XLogP3.02
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-morpholin-2-ylphenyl)-3-(6-cyano-3-pyridinyl)urea?
The IUPAC name of 1-(2-bromo-4-morpholin-2-ylphenyl)-3-(6-cyano-3-pyridinyl)urea (CID 71086833) is 1-(2-bromo-4-morpholin-2-ylphenyl)-3-(6-cyano-3-pyridinyl)urea.
What is the SMILES notation for 1-(2-bromo-4-morpholin-2-ylphenyl)-3-(6-cyano-3-pyridinyl)urea?
The canonical SMILES for 1-(2-bromo-4-morpholin-2-ylphenyl)-3-(6-cyano-3-pyridinyl)urea is N#Cc1ccc(NC(=O)Nc2ccc(C3CNCCO3)cc2Br)cn1.
What is the InChIKey of 1-(2-bromo-4-morpholin-2-ylphenyl)-3-(6-cyano-3-pyridinyl)urea?
The InChIKey is PQNUQZDJRDTYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O2/c18-14-7-11(16-10-20-5-6-25-16)1-4-15(14)23-17(24)22-13-3-2-12(8-19)21-9-13/h1-4,7,9,16,20H,5-6,10H2,(H2,22,23,24).
What are the key properties of 1-(2-bromo-4-morpholin-2-ylphenyl)-3-(6-cyano-3-pyridinyl)urea?
1-(2-bromo-4-morpholin-2-ylphenyl)-3-(6-cyano-3-pyridinyl)urea has a molecular weight of 402.25 g/mol, XLogP of 3.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-morpholin-2-ylphenyl)-3-(6-cyano-3-pyridinyl)urea is sourced from PubChem (CID 71086833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).