propan-2-yl 4-bromo-5-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate

C22H27BrN2O4 — CID 70930011

IUPACpropan-2-yl 4-bromo-5-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
SMILESCc1ccc(Cc2cnc(C(=O)OC(C)C)c(NC(=O)OC(C)(C)C)c2Br)cc1
InChIInChI=1S/C22H27BrN2O4/c1-13(2)28-20(26)19-18(25-21(27)29-22(4,5)6)17(23)16(12-24-19)11-15-9-7-14(3)8-10-15/h7-10,12-13H,11H2,1-6H3,(H,25,27)
InChIKeyAHZSRZVVASSDOG-UHFFFAOYSA-N
MW463.37 g/mol
LogP5.66
Rot. Bonds5

About propan-2-yl 4-bromo-5-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate

propan-2-yl 4-bromo-5-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate (PubChem CID 70930011) has the molecular formula C22H27BrN2O4 and a molecular weight of 463.37 g/mol. Its IUPAC name is propan-2-yl 4-bromo-5-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-bromo-5-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
PubChem CID70930011
Molecular FormulaC22H27BrN2O4
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC Namepropan-2-yl 4-bromo-5-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
SMILESCc1ccc(Cc2cnc(C(=O)OC(C)C)c(NC(=O)OC(C)(C)C)c2Br)cc1
InChIInChI=1S/C22H27BrN2O4/c1-13(2)28-20(26)19-18(25-21(27)29-22(4,5)6)17(23)16(12-24-19)11-15-9-7-14(3)8-10-15/h7-10,12-13H,11H2,1-6H3,(H,25,27)
InChIKeyAHZSRZVVASSDOG-UHFFFAOYSA-N
XLogP5.66
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-bromo-5-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 4-bromo-5-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate (CID 70930011) is propan-2-yl 4-bromo-5-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-bromo-5-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 4-bromo-5-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate is Cc1ccc(Cc2cnc(C(=O)OC(C)C)c(NC(=O)OC(C)(C)C)c2Br)cc1.
What is the InChIKey of propan-2-yl 4-bromo-5-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?
The InChIKey is AHZSRZVVASSDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O4/c1-13(2)28-20(26)19-18(25-21(27)29-22(4,5)6)17(23)16(12-24-19)11-15-9-7-14(3)8-10-15/h7-10,12-13H,11H2,1-6H3,(H,25,27).
What are the key properties of propan-2-yl 4-bromo-5-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?
propan-2-yl 4-bromo-5-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate has a molecular weight of 463.37 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-bromo-5-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate is sourced from PubChem (CID 70930011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).