4-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-7-fluoroquinazoline

C18H17BrFN5 — CID 166601671

IUPAC4-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-7-fluoroquinazoline
SMILESFc1ccc2c(N3CCN(Cc4cncc(Br)c4)CC3)ncnc2c1
InChIInChI=1S/C18H17BrFN5/c19-14-7-13(9-21-10-14)11-24-3-5-25(6-4-24)18-16-2-1-15(20)8-17(16)22-12-23-18/h1-2,7-10,12H,3-6,11H2
InChIKeyLVDFOWXFVJUPHP-UHFFFAOYSA-N
MW402.27 g/mol
LogP3.25
Rot. Bonds3

About 4-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-7-fluoroquinazoline

4-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-7-fluoroquinazoline (PubChem CID 166601671) has the molecular formula C18H17BrFN5 and a molecular weight of 402.27 g/mol. Its IUPAC name is 4-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-7-fluoroquinazoline.

Molecular Properties

Compound Name4-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-7-fluoroquinazoline
PubChem CID166601671
Molecular FormulaC18H17BrFN5
Molecular Weight402.27 g/mol
Exact Mass401.07
IUPAC Name4-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-7-fluoroquinazoline
SMILESFc1ccc2c(N3CCN(Cc4cncc(Br)c4)CC3)ncnc2c1
InChIInChI=1S/C18H17BrFN5/c19-14-7-13(9-21-10-14)11-24-3-5-25(6-4-24)18-16-2-1-15(20)8-17(16)22-12-23-18/h1-2,7-10,12H,3-6,11H2
InChIKeyLVDFOWXFVJUPHP-UHFFFAOYSA-N
XLogP3.25
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-7-fluoroquinazoline?
The IUPAC name of 4-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-7-fluoroquinazoline (CID 166601671) is 4-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-7-fluoroquinazoline.
What is the SMILES notation for 4-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-7-fluoroquinazoline?
The canonical SMILES for 4-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-7-fluoroquinazoline is Fc1ccc2c(N3CCN(Cc4cncc(Br)c4)CC3)ncnc2c1.
What is the InChIKey of 4-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-7-fluoroquinazoline?
The InChIKey is LVDFOWXFVJUPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN5/c19-14-7-13(9-21-10-14)11-24-3-5-25(6-4-24)18-16-2-1-15(20)8-17(16)22-12-23-18/h1-2,7-10,12H,3-6,11H2.
What are the key properties of 4-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-7-fluoroquinazoline?
4-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-7-fluoroquinazoline has a molecular weight of 402.27 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-7-fluoroquinazoline is sourced from PubChem (CID 166601671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).