methyl 2-[(4,6-dimethyl-2-pyridinyl)carbamoylamino]benzoate

C16H17N3O3 — CID 971446

IUPACmethyl 2-[(4,6-dimethyl-2-pyridinyl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Nc1cc(C)cc(C)n1
InChIInChI=1S/C16H17N3O3/c1-10-8-11(2)17-14(9-10)19-16(21)18-13-7-5-4-6-12(13)15(20)22-3/h4-9H,1-3H3,(H2,17,18,19,21)
InChIKeyILIGLHWCBXUSJB-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.13
Rot. Bonds3

About methyl 2-[(4,6-dimethyl-2-pyridinyl)carbamoylamino]benzoate

methyl 2-[(4,6-dimethyl-2-pyridinyl)carbamoylamino]benzoate (PubChem CID 971446) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 2-[(4,6-dimethyl-2-pyridinyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4,6-dimethyl-2-pyridinyl)carbamoylamino]benzoate
PubChem CID971446
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Namemethyl 2-[(4,6-dimethyl-2-pyridinyl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Nc1cc(C)cc(C)n1
InChIInChI=1S/C16H17N3O3/c1-10-8-11(2)17-14(9-10)19-16(21)18-13-7-5-4-6-12(13)15(20)22-3/h4-9H,1-3H3,(H2,17,18,19,21)
InChIKeyILIGLHWCBXUSJB-UHFFFAOYSA-N
XLogP3.13
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,6-dimethyl-2-pyridinyl)carbamoylamino]benzoate?
The IUPAC name of methyl 2-[(4,6-dimethyl-2-pyridinyl)carbamoylamino]benzoate (CID 971446) is methyl 2-[(4,6-dimethyl-2-pyridinyl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[(4,6-dimethyl-2-pyridinyl)carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[(4,6-dimethyl-2-pyridinyl)carbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)Nc1cc(C)cc(C)n1.
What is the InChIKey of methyl 2-[(4,6-dimethyl-2-pyridinyl)carbamoylamino]benzoate?
The InChIKey is ILIGLHWCBXUSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-10-8-11(2)17-14(9-10)19-16(21)18-13-7-5-4-6-12(13)15(20)22-3/h4-9H,1-3H3,(H2,17,18,19,21).
What are the key properties of methyl 2-[(4,6-dimethyl-2-pyridinyl)carbamoylamino]benzoate?
methyl 2-[(4,6-dimethyl-2-pyridinyl)carbamoylamino]benzoate has a molecular weight of 299.33 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,6-dimethyl-2-pyridinyl)carbamoylamino]benzoate is sourced from PubChem (CID 971446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).