5-(bromomethyl)-2-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylpyrimidine

C17H16BrFN4S — CID 169024342

IUPAC5-(bromomethyl)-2-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylpyrimidine
SMILES[C-]#[N+]c1ccc(N2CCC(Sc3ncc(CBr)cn3)CC2)c(F)c1
InChIInChI=1S/C17H16BrFN4S/c1-20-13-2-3-16(15(19)8-13)23-6-4-14(5-7-23)24-17-21-10-12(9-18)11-22-17/h2-3,8,10-11,14H,4-7,9H2
InChIKeyOVNFZHAJAODQTK-UHFFFAOYSA-N
MW407.31 g/mol
LogP4.82
Rot. Bonds4

About 5-(bromomethyl)-2-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylpyrimidine

5-(bromomethyl)-2-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylpyrimidine (PubChem CID 169024342) has the molecular formula C17H16BrFN4S and a molecular weight of 407.31 g/mol. Its IUPAC name is 5-(bromomethyl)-2-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylpyrimidine.

Molecular Properties

Compound Name5-(bromomethyl)-2-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylpyrimidine
PubChem CID169024342
Molecular FormulaC17H16BrFN4S
Molecular Weight407.31 g/mol
Exact Mass406.03
IUPAC Name5-(bromomethyl)-2-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylpyrimidine
SMILES[C-]#[N+]c1ccc(N2CCC(Sc3ncc(CBr)cn3)CC2)c(F)c1
InChIInChI=1S/C17H16BrFN4S/c1-20-13-2-3-16(15(19)8-13)23-6-4-14(5-7-23)24-17-21-10-12(9-18)11-22-17/h2-3,8,10-11,14H,4-7,9H2
InChIKeyOVNFZHAJAODQTK-UHFFFAOYSA-N
XLogP4.82
TPSA33.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylpyrimidine?
The IUPAC name of 5-(bromomethyl)-2-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylpyrimidine (CID 169024342) is 5-(bromomethyl)-2-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylpyrimidine.
What is the SMILES notation for 5-(bromomethyl)-2-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylpyrimidine?
The canonical SMILES for 5-(bromomethyl)-2-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylpyrimidine is [C-]#[N+]c1ccc(N2CCC(Sc3ncc(CBr)cn3)CC2)c(F)c1.
What is the InChIKey of 5-(bromomethyl)-2-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylpyrimidine?
The InChIKey is OVNFZHAJAODQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4S/c1-20-13-2-3-16(15(19)8-13)23-6-4-14(5-7-23)24-17-21-10-12(9-18)11-22-17/h2-3,8,10-11,14H,4-7,9H2.
What are the key properties of 5-(bromomethyl)-2-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylpyrimidine?
5-(bromomethyl)-2-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylpyrimidine has a molecular weight of 407.31 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylpyrimidine is sourced from PubChem (CID 169024342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).