1-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea

C21H19BrFN3O2 — CID 70981131

IUPAC1-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea
SMILESCOc1ccc(CN(Cc2nc(F)ccc2Br)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H19BrFN3O2/c1-28-17-9-7-15(8-10-17)13-26(14-19-18(22)11-12-20(23)25-19)21(27)24-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,24,27)
InChIKeyKCEDGOPYWGDRAZ-UHFFFAOYSA-N
MW444.30 g/mol
LogP5.23
Rot. Bonds6

About 1-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea

1-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea (PubChem CID 70981131) has the molecular formula C21H19BrFN3O2 and a molecular weight of 444.30 g/mol. Its IUPAC name is 1-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea
PubChem CID70981131
Molecular FormulaC21H19BrFN3O2
Molecular Weight444.30 g/mol
Exact Mass443.06
IUPAC Name1-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea
SMILESCOc1ccc(CN(Cc2nc(F)ccc2Br)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H19BrFN3O2/c1-28-17-9-7-15(8-10-17)13-26(14-19-18(22)11-12-20(23)25-19)21(27)24-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,24,27)
InChIKeyKCEDGOPYWGDRAZ-UHFFFAOYSA-N
XLogP5.23
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.30
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea?
The IUPAC name of 1-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea (CID 70981131) is 1-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea?
The canonical SMILES for 1-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea is COc1ccc(CN(Cc2nc(F)ccc2Br)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea?
The InChIKey is KCEDGOPYWGDRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN3O2/c1-28-17-9-7-15(8-10-17)13-26(14-19-18(22)11-12-20(23)25-19)21(27)24-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,24,27).
What are the key properties of 1-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea?
1-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea has a molecular weight of 444.30 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea is sourced from PubChem (CID 70981131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).