N-butan-2-yl-2-chloro-5-(2-oxa-6-azaspiro[3.3]heptane-6-carboximidoyl)pyridin-4-amine

C15H21ClN4O — CID 144767797

IUPACN-butan-2-yl-2-chloro-5-(2-oxa-6-azaspiro[3.3]heptane-6-carboximidoyl)pyridin-4-amine
SMILES[H]/N=C(\c1cnc(Cl)cc1NC(C)CC)N1CC2(COC2)C1
InChIInChI=1S/C15H21ClN4O/c1-3-10(2)19-12-4-13(16)18-5-11(12)14(17)20-6-15(7-20)8-21-9-15/h4-5,10,17H,3,6-9H2,1-2H3,(H,18,19)/b17-14+
InChIKeyYOJWYSZKHCZLNH-SAPNQHFASA-N
MW308.81 g/mol
LogP2.60
Rot. Bonds4

About N-butan-2-yl-2-chloro-5-(2-oxa-6-azaspiro[3.3]heptane-6-carboximidoyl)pyridin-4-amine

N-butan-2-yl-2-chloro-5-(2-oxa-6-azaspiro[3.3]heptane-6-carboximidoyl)pyridin-4-amine (PubChem CID 144767797) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is N-butan-2-yl-2-chloro-5-(2-oxa-6-azaspiro[3.3]heptane-6-carboximidoyl)pyridin-4-amine.

Molecular Properties

Compound NameN-butan-2-yl-2-chloro-5-(2-oxa-6-azaspiro[3.3]heptane-6-carboximidoyl)pyridin-4-amine
PubChem CID144767797
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC NameN-butan-2-yl-2-chloro-5-(2-oxa-6-azaspiro[3.3]heptane-6-carboximidoyl)pyridin-4-amine
SMILES[H]/N=C(\c1cnc(Cl)cc1NC(C)CC)N1CC2(COC2)C1
InChIInChI=1S/C15H21ClN4O/c1-3-10(2)19-12-4-13(16)18-5-11(12)14(17)20-6-15(7-20)8-21-9-15/h4-5,10,17H,3,6-9H2,1-2H3,(H,18,19)/b17-14+
InChIKeyYOJWYSZKHCZLNH-SAPNQHFASA-N
XLogP2.60
TPSA61.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-chloro-5-(2-oxa-6-azaspiro[3.3]heptane-6-carboximidoyl)pyridin-4-amine?
The IUPAC name of N-butan-2-yl-2-chloro-5-(2-oxa-6-azaspiro[3.3]heptane-6-carboximidoyl)pyridin-4-amine (CID 144767797) is N-butan-2-yl-2-chloro-5-(2-oxa-6-azaspiro[3.3]heptane-6-carboximidoyl)pyridin-4-amine.
What is the SMILES notation for N-butan-2-yl-2-chloro-5-(2-oxa-6-azaspiro[3.3]heptane-6-carboximidoyl)pyridin-4-amine?
The canonical SMILES for N-butan-2-yl-2-chloro-5-(2-oxa-6-azaspiro[3.3]heptane-6-carboximidoyl)pyridin-4-amine is [H]/N=C(\c1cnc(Cl)cc1NC(C)CC)N1CC2(COC2)C1.
What is the InChIKey of N-butan-2-yl-2-chloro-5-(2-oxa-6-azaspiro[3.3]heptane-6-carboximidoyl)pyridin-4-amine?
The InChIKey is YOJWYSZKHCZLNH-SAPNQHFASA-N. The full InChI is InChI=1S/C15H21ClN4O/c1-3-10(2)19-12-4-13(16)18-5-11(12)14(17)20-6-15(7-20)8-21-9-15/h4-5,10,17H,3,6-9H2,1-2H3,(H,18,19)/b17-14+.
What are the key properties of N-butan-2-yl-2-chloro-5-(2-oxa-6-azaspiro[3.3]heptane-6-carboximidoyl)pyridin-4-amine?
N-butan-2-yl-2-chloro-5-(2-oxa-6-azaspiro[3.3]heptane-6-carboximidoyl)pyridin-4-amine has a molecular weight of 308.81 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-chloro-5-(2-oxa-6-azaspiro[3.3]heptane-6-carboximidoyl)pyridin-4-amine is sourced from PubChem (CID 144767797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).