1-(2-ethoxy-5-fluorophenyl)-3-(6-piperazin-1-yl-3-pyridinyl)urea

C18H22FN5O2 — CID 69452722

IUPAC1-(2-ethoxy-5-fluorophenyl)-3-(6-piperazin-1-yl-3-pyridinyl)urea
SMILESCCOc1ccc(F)cc1NC(=O)Nc1ccc(N2CCNCC2)nc1
InChIInChI=1S/C18H22FN5O2/c1-2-26-16-5-3-13(19)11-15(16)23-18(25)22-14-4-6-17(21-12-14)24-9-7-20-8-10-24/h3-6,11-12,20H,2,7-10H2,1H3,(H2,22,23,25)
InChIKeyVKPBXDDBCWQDER-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.67
Rot. Bonds5

About 1-(2-ethoxy-5-fluorophenyl)-3-(6-piperazin-1-yl-3-pyridinyl)urea

1-(2-ethoxy-5-fluorophenyl)-3-(6-piperazin-1-yl-3-pyridinyl)urea (PubChem CID 69452722) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is 1-(2-ethoxy-5-fluorophenyl)-3-(6-piperazin-1-yl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-(2-ethoxy-5-fluorophenyl)-3-(6-piperazin-1-yl-3-pyridinyl)urea
PubChem CID69452722
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name1-(2-ethoxy-5-fluorophenyl)-3-(6-piperazin-1-yl-3-pyridinyl)urea
SMILESCCOc1ccc(F)cc1NC(=O)Nc1ccc(N2CCNCC2)nc1
InChIInChI=1S/C18H22FN5O2/c1-2-26-16-5-3-13(19)11-15(16)23-18(25)22-14-4-6-17(21-12-14)24-9-7-20-8-10-24/h3-6,11-12,20H,2,7-10H2,1H3,(H2,22,23,25)
InChIKeyVKPBXDDBCWQDER-UHFFFAOYSA-N
XLogP2.67
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-5-fluorophenyl)-3-(6-piperazin-1-yl-3-pyridinyl)urea?
The IUPAC name of 1-(2-ethoxy-5-fluorophenyl)-3-(6-piperazin-1-yl-3-pyridinyl)urea (CID 69452722) is 1-(2-ethoxy-5-fluorophenyl)-3-(6-piperazin-1-yl-3-pyridinyl)urea.
What is the SMILES notation for 1-(2-ethoxy-5-fluorophenyl)-3-(6-piperazin-1-yl-3-pyridinyl)urea?
The canonical SMILES for 1-(2-ethoxy-5-fluorophenyl)-3-(6-piperazin-1-yl-3-pyridinyl)urea is CCOc1ccc(F)cc1NC(=O)Nc1ccc(N2CCNCC2)nc1.
What is the InChIKey of 1-(2-ethoxy-5-fluorophenyl)-3-(6-piperazin-1-yl-3-pyridinyl)urea?
The InChIKey is VKPBXDDBCWQDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-2-26-16-5-3-13(19)11-15(16)23-18(25)22-14-4-6-17(21-12-14)24-9-7-20-8-10-24/h3-6,11-12,20H,2,7-10H2,1H3,(H2,22,23,25).
What are the key properties of 1-(2-ethoxy-5-fluorophenyl)-3-(6-piperazin-1-yl-3-pyridinyl)urea?
1-(2-ethoxy-5-fluorophenyl)-3-(6-piperazin-1-yl-3-pyridinyl)urea has a molecular weight of 359.41 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-5-fluorophenyl)-3-(6-piperazin-1-yl-3-pyridinyl)urea is sourced from PubChem (CID 69452722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).