5-[(5-bromo-3-methanimidoyl-2-pyridinyl)amino]-3-(cyclohexylamino)-2-methylpentan-1-ol

C18H29BrN4O — CID 144575610

IUPAC5-[(5-bromo-3-methanimidoyl-2-pyridinyl)amino]-3-(cyclohexylamino)-2-methylpentan-1-ol
SMILES[H]/N=C/c1cc(Br)cnc1NCCC(NC1CCCCC1)C(C)CO
InChIInChI=1S/C18H29BrN4O/c1-13(12-24)17(23-16-5-3-2-4-6-16)7-8-21-18-14(10-20)9-15(19)11-22-18/h9-11,13,16-17,20,23-24H,2-8,12H2,1H3,(H,21,22)/b20-10+
InChIKeyXSTOBVSCSOPYFP-KEBDBYFISA-N
MW397.36 g/mol
LogP3.56
Rot. Bonds9

About 5-[(5-bromo-3-methanimidoyl-2-pyridinyl)amino]-3-(cyclohexylamino)-2-methylpentan-1-ol

5-[(5-bromo-3-methanimidoyl-2-pyridinyl)amino]-3-(cyclohexylamino)-2-methylpentan-1-ol (PubChem CID 144575610) has the molecular formula C18H29BrN4O and a molecular weight of 397.36 g/mol. Its IUPAC name is 5-[(5-bromo-3-methanimidoyl-2-pyridinyl)amino]-3-(cyclohexylamino)-2-methylpentan-1-ol.

Molecular Properties

Compound Name5-[(5-bromo-3-methanimidoyl-2-pyridinyl)amino]-3-(cyclohexylamino)-2-methylpentan-1-ol
PubChem CID144575610
Molecular FormulaC18H29BrN4O
Molecular Weight397.36 g/mol
Exact Mass396.15
IUPAC Name5-[(5-bromo-3-methanimidoyl-2-pyridinyl)amino]-3-(cyclohexylamino)-2-methylpentan-1-ol
SMILES[H]/N=C/c1cc(Br)cnc1NCCC(NC1CCCCC1)C(C)CO
InChIInChI=1S/C18H29BrN4O/c1-13(12-24)17(23-16-5-3-2-4-6-16)7-8-21-18-14(10-20)9-15(19)11-22-18/h9-11,13,16-17,20,23-24H,2-8,12H2,1H3,(H,21,22)/b20-10+
InChIKeyXSTOBVSCSOPYFP-KEBDBYFISA-N
XLogP3.56
TPSA81.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-3-methanimidoyl-2-pyridinyl)amino]-3-(cyclohexylamino)-2-methylpentan-1-ol?
The IUPAC name of 5-[(5-bromo-3-methanimidoyl-2-pyridinyl)amino]-3-(cyclohexylamino)-2-methylpentan-1-ol (CID 144575610) is 5-[(5-bromo-3-methanimidoyl-2-pyridinyl)amino]-3-(cyclohexylamino)-2-methylpentan-1-ol.
What is the SMILES notation for 5-[(5-bromo-3-methanimidoyl-2-pyridinyl)amino]-3-(cyclohexylamino)-2-methylpentan-1-ol?
The canonical SMILES for 5-[(5-bromo-3-methanimidoyl-2-pyridinyl)amino]-3-(cyclohexylamino)-2-methylpentan-1-ol is [H]/N=C/c1cc(Br)cnc1NCCC(NC1CCCCC1)C(C)CO.
What is the InChIKey of 5-[(5-bromo-3-methanimidoyl-2-pyridinyl)amino]-3-(cyclohexylamino)-2-methylpentan-1-ol?
The InChIKey is XSTOBVSCSOPYFP-KEBDBYFISA-N. The full InChI is InChI=1S/C18H29BrN4O/c1-13(12-24)17(23-16-5-3-2-4-6-16)7-8-21-18-14(10-20)9-15(19)11-22-18/h9-11,13,16-17,20,23-24H,2-8,12H2,1H3,(H,21,22)/b20-10+.
What are the key properties of 5-[(5-bromo-3-methanimidoyl-2-pyridinyl)amino]-3-(cyclohexylamino)-2-methylpentan-1-ol?
5-[(5-bromo-3-methanimidoyl-2-pyridinyl)amino]-3-(cyclohexylamino)-2-methylpentan-1-ol has a molecular weight of 397.36 g/mol, XLogP of 3.56, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-3-methanimidoyl-2-pyridinyl)amino]-3-(cyclohexylamino)-2-methylpentan-1-ol is sourced from PubChem (CID 144575610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).