2-bromopyridin-4-amine;tert-butyl 4-amino-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate

C20H26BrN5O2 — CID 156566052

IUPAC2-bromopyridin-4-amine;tert-butyl 4-amino-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)=CC1c1cccnc1.Nc1ccnc(Br)c1
InChIInChI=1S/C15H21N3O2.C5H5BrN2/c1-15(2,3)20-14(19)18-8-6-12(16)9-13(18)11-5-4-7-17-10-11;6-5-3-4(7)1-2-8-5/h4-5,7,9-10,13H,6,8,16H2,1-3H3;1-3H,(H2,7,8)
InChIKeyQTRMVHSSDBKQEB-UHFFFAOYSA-N
MW448.37 g/mol
LogP4.03
Rot. Bonds1

About 2-bromopyridin-4-amine;tert-butyl 4-amino-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate

2-bromopyridin-4-amine;tert-butyl 4-amino-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 156566052) has the molecular formula C20H26BrN5O2 and a molecular weight of 448.37 g/mol. Its IUPAC name is 2-bromopyridin-4-amine;tert-butyl 4-amino-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2-bromopyridin-4-amine;tert-butyl 4-amino-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID156566052
Molecular FormulaC20H26BrN5O2
Molecular Weight448.37 g/mol
Exact Mass447.13
IUPAC Name2-bromopyridin-4-amine;tert-butyl 4-amino-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)=CC1c1cccnc1.Nc1ccnc(Br)c1
InChIInChI=1S/C15H21N3O2.C5H5BrN2/c1-15(2,3)20-14(19)18-8-6-12(16)9-13(18)11-5-4-7-17-10-11;6-5-3-4(7)1-2-8-5/h4-5,7,9-10,13H,6,8,16H2,1-3H3;1-3H,(H2,7,8)
InChIKeyQTRMVHSSDBKQEB-UHFFFAOYSA-N
XLogP4.03
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-bromopyridin-4-amine;tert-butyl 4-amino-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 2-bromopyridin-4-amine;tert-butyl 4-amino-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 156566052) is 2-bromopyridin-4-amine;tert-butyl 4-amino-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2-bromopyridin-4-amine;tert-butyl 4-amino-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 2-bromopyridin-4-amine;tert-butyl 4-amino-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N)=CC1c1cccnc1.Nc1ccnc(Br)c1.
What is the InChIKey of 2-bromopyridin-4-amine;tert-butyl 4-amino-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QTRMVHSSDBKQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2.C5H5BrN2/c1-15(2,3)20-14(19)18-8-6-12(16)9-13(18)11-5-4-7-17-10-11;6-5-3-4(7)1-2-8-5/h4-5,7,9-10,13H,6,8,16H2,1-3H3;1-3H,(H2,7,8).
What are the key properties of 2-bromopyridin-4-amine;tert-butyl 4-amino-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
2-bromopyridin-4-amine;tert-butyl 4-amino-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 448.37 g/mol, XLogP of 4.03, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridin-4-amine;tert-butyl 4-amino-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 156566052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).