butyl 4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C21H25BrN4O3 — CID 175792808

IUPACbutyl 4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCOC(=O)N1CC=C(c2ccc(Nc3cc(Br)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C21H25BrN4O3/c1-3-4-11-29-21(28)26-9-7-15(8-10-26)16-5-6-19(23-13-16)24-18-12-17(22)14-25(2)20(18)27/h5-7,12-14H,3-4,8-11H2,1-2H3,(H,23,24)
InChIKeyLOWVKEDDYAOVPX-UHFFFAOYSA-N
MW461.36 g/mol
LogP4.31
Rot. Bonds6

About butyl 4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

butyl 4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 175792808) has the molecular formula C21H25BrN4O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is butyl 4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID175792808
Molecular FormulaC21H25BrN4O3
Molecular Weight461.36 g/mol
Exact Mass460.11
IUPAC Namebutyl 4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCOC(=O)N1CC=C(c2ccc(Nc3cc(Br)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C21H25BrN4O3/c1-3-4-11-29-21(28)26-9-7-15(8-10-26)16-5-6-19(23-13-16)24-18-12-17(22)14-25(2)20(18)27/h5-7,12-14H,3-4,8-11H2,1-2H3,(H,23,24)
InChIKeyLOWVKEDDYAOVPX-UHFFFAOYSA-N
XLogP4.31
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of butyl 4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 175792808) is butyl 4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for butyl 4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for butyl 4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCCCOC(=O)N1CC=C(c2ccc(Nc3cc(Br)cn(C)c3=O)nc2)CC1.
What is the InChIKey of butyl 4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LOWVKEDDYAOVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O3/c1-3-4-11-29-21(28)26-9-7-15(8-10-26)16-5-6-19(23-13-16)24-18-12-17(22)14-25(2)20(18)27/h5-7,12-14H,3-4,8-11H2,1-2H3,(H,23,24).
What are the key properties of butyl 4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
butyl 4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 461.36 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 175792808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).