sodium;butan-1-olate;6-butoxy-4-chloropyridin-2-amine;4,6-dichloropyridin-2-amine

C18H26Cl3N4NaO2 — CID 162242314

IUPACsodium;butan-1-olate;6-butoxy-4-chloropyridin-2-amine;4,6-dichloropyridin-2-amine
SMILESCCCCOc1cc(Cl)cc(N)n1.CCCC[O-].Nc1cc(Cl)cc(Cl)n1.[Na+]
InChIInChI=1S/C9H13ClN2O.C5H4Cl2N2.C4H9O.Na/c1-2-3-4-13-9-6-7(10)5-8(11)12-9;6-3-1-4(7)9-5(8)2-3;1-2-3-4-5;/h5-6H,2-4H2,1H3,(H2,11,12);1-2H,(H2,8,9);2-4H2,1H3;/q;;-1;+1
InChIKeyZWWBOXFOGCHLMV-UHFFFAOYSA-N
MW459.78 g/mol
LogP1.62
Rot. Bonds6

About sodium;butan-1-olate;6-butoxy-4-chloropyridin-2-amine;4,6-dichloropyridin-2-amine

sodium;butan-1-olate;6-butoxy-4-chloropyridin-2-amine;4,6-dichloropyridin-2-amine (PubChem CID 162242314) has the molecular formula C18H26Cl3N4NaO2 and a molecular weight of 459.78 g/mol. Its IUPAC name is sodium;butan-1-olate;6-butoxy-4-chloropyridin-2-amine;4,6-dichloropyridin-2-amine.

Molecular Properties

Compound Namesodium;butan-1-olate;6-butoxy-4-chloropyridin-2-amine;4,6-dichloropyridin-2-amine
PubChem CID162242314
Molecular FormulaC18H26Cl3N4NaO2
Molecular Weight459.78 g/mol
Exact Mass458.10
IUPAC Namesodium;butan-1-olate;6-butoxy-4-chloropyridin-2-amine;4,6-dichloropyridin-2-amine
SMILESCCCCOc1cc(Cl)cc(N)n1.CCCC[O-].Nc1cc(Cl)cc(Cl)n1.[Na+]
InChIInChI=1S/C9H13ClN2O.C5H4Cl2N2.C4H9O.Na/c1-2-3-4-13-9-6-7(10)5-8(11)12-9;6-3-1-4(7)9-5(8)2-3;1-2-3-4-5;/h5-6H,2-4H2,1H3,(H2,11,12);1-2H,(H2,8,9);2-4H2,1H3;/q;;-1;+1
InChIKeyZWWBOXFOGCHLMV-UHFFFAOYSA-N
XLogP1.62
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.78
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-butoxy-4-chloropyridin-2-amine
CID 58278129
4-(2-butoxyethoxy)-6-chloropyrimidin-2-amine
CID 80740016
4-butoxy-6-(chloromethyl)pyrimidin-2-amine
CID 54521493
2-butoxy-6-chloropyridine-4-carbonyl chloride
CID 21275763
6-hexoxy-4-(trifluoromethyl)pyridin-2-amine
CID 102719653
4-chloro-6-[2-(methylamino)ethoxy]pyrimidin-2-amine
CID 122443307
4-chloro-6-pentoxy-2-propylpyrimidine
CID 80939155
4-chloro-6-(4-methylpentoxy)pyrimidin-2-amine
CID 80740148
6-hexoxy-2-propylpyrimidin-4-amine
CID 80949907
6-chloropyrimidine-2,4-diamine;2-(2,6-diaminopyrimidin-4-yl)oxyethanol
CID 161467672
4-chloro-6-octoxy-2-propan-2-ylpyrimidine
CID 80948934
2-chloro-6-[2-(dimethylamino)ethoxy]pyridin-4-amine
CID 71302501

Frequently Asked Questions

What is the IUPAC name of sodium;butan-1-olate;6-butoxy-4-chloropyridin-2-amine;4,6-dichloropyridin-2-amine?
The IUPAC name of sodium;butan-1-olate;6-butoxy-4-chloropyridin-2-amine;4,6-dichloropyridin-2-amine (CID 162242314) is sodium;butan-1-olate;6-butoxy-4-chloropyridin-2-amine;4,6-dichloropyridin-2-amine.
What is the SMILES notation for sodium;butan-1-olate;6-butoxy-4-chloropyridin-2-amine;4,6-dichloropyridin-2-amine?
The canonical SMILES for sodium;butan-1-olate;6-butoxy-4-chloropyridin-2-amine;4,6-dichloropyridin-2-amine is CCCCOc1cc(Cl)cc(N)n1.CCCC[O-].Nc1cc(Cl)cc(Cl)n1.[Na+].
What is the InChIKey of sodium;butan-1-olate;6-butoxy-4-chloropyridin-2-amine;4,6-dichloropyridin-2-amine?
The InChIKey is ZWWBOXFOGCHLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O.C5H4Cl2N2.C4H9O.Na/c1-2-3-4-13-9-6-7(10)5-8(11)12-9;6-3-1-4(7)9-5(8)2-3;1-2-3-4-5;/h5-6H,2-4H2,1H3,(H2,11,12);1-2H,(H2,8,9);2-4H2,1H3;/q;;-1;+1.
What are the key properties of sodium;butan-1-olate;6-butoxy-4-chloropyridin-2-amine;4,6-dichloropyridin-2-amine?
sodium;butan-1-olate;6-butoxy-4-chloropyridin-2-amine;4,6-dichloropyridin-2-amine has a molecular weight of 459.78 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butan-1-olate;6-butoxy-4-chloropyridin-2-amine;4,6-dichloropyridin-2-amine is sourced from PubChem (CID 162242314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).