[1-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylcyclohexyl]methanol

C13H20ClN3O — CID 115474089

IUPAC[1-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylcyclohexyl]methanol
SMILESCC1CCC(CO)(Nc2nc(Cl)ccc2N)CC1
InChIInChI=1S/C13H20ClN3O/c1-9-4-6-13(8-18,7-5-9)17-12-10(15)2-3-11(14)16-12/h2-3,9,18H,4-8,15H2,1H3,(H,16,17)
InChIKeyBZCDIIXHIVQLLO-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.67
Rot. Bonds3

About [1-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylcyclohexyl]methanol

[1-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylcyclohexyl]methanol (PubChem CID 115474089) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is [1-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylcyclohexyl]methanol
PubChem CID115474089
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name[1-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylcyclohexyl]methanol
SMILESCC1CCC(CO)(Nc2nc(Cl)ccc2N)CC1
InChIInChI=1S/C13H20ClN3O/c1-9-4-6-13(8-18,7-5-9)17-12-10(15)2-3-11(14)16-12/h2-3,9,18H,4-8,15H2,1H3,(H,16,17)
InChIKeyBZCDIIXHIVQLLO-UHFFFAOYSA-N
XLogP2.67
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-amino-6-chloro-2-pyridinyl)amino]-4-methylcyclohexyl]methanol?
The IUPAC name of [1-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylcyclohexyl]methanol (CID 115474089) is [1-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylcyclohexyl]methanol.
What is the SMILES notation for [1-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylcyclohexyl]methanol?
The canonical SMILES for [1-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylcyclohexyl]methanol is CC1CCC(CO)(Nc2nc(Cl)ccc2N)CC1.
What is the InChIKey of [1-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylcyclohexyl]methanol?
The InChIKey is BZCDIIXHIVQLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-9-4-6-13(8-18,7-5-9)17-12-10(15)2-3-11(14)16-12/h2-3,9,18H,4-8,15H2,1H3,(H,16,17).
What are the key properties of [1-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylcyclohexyl]methanol?
[1-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylcyclohexyl]methanol has a molecular weight of 269.78 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylcyclohexyl]methanol is sourced from PubChem (CID 115474089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).