(6-amino-5-iodo-2-methyl-3-pyridinyl)methyl-tert-butylcarbamic acid

C12H18IN3O2 — CID 90039564

IUPAC(6-amino-5-iodo-2-methyl-3-pyridinyl)methyl-tert-butylcarbamic acid
SMILESCc1nc(N)c(I)cc1CN(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H18IN3O2/c1-7-8(5-9(13)10(14)15-7)6-16(11(17)18)12(2,3)4/h5H,6H2,1-4H3,(H2,14,15)(H,17,18)
InChIKeyVKOOZRPHQAIMKT-UHFFFAOYSA-N
MW363.20 g/mol
LogP2.86
Rot. Bonds2

About (6-amino-5-iodo-2-methyl-3-pyridinyl)methyl-tert-butylcarbamic acid

(6-amino-5-iodo-2-methyl-3-pyridinyl)methyl-tert-butylcarbamic acid (PubChem CID 90039564) has the molecular formula C12H18IN3O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is (6-amino-5-iodo-2-methyl-3-pyridinyl)methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name(6-amino-5-iodo-2-methyl-3-pyridinyl)methyl-tert-butylcarbamic acid
PubChem CID90039564
Molecular FormulaC12H18IN3O2
Molecular Weight363.20 g/mol
Exact Mass363.04
IUPAC Name(6-amino-5-iodo-2-methyl-3-pyridinyl)methyl-tert-butylcarbamic acid
SMILESCc1nc(N)c(I)cc1CN(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H18IN3O2/c1-7-8(5-9(13)10(14)15-7)6-16(11(17)18)12(2,3)4/h5H,6H2,1-4H3,(H2,14,15)(H,17,18)
InChIKeyVKOOZRPHQAIMKT-UHFFFAOYSA-N
XLogP2.86
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-amino-5-iodo-2-methyl-3-pyridinyl)methyl-tert-butylcarbamic acid?
The IUPAC name of (6-amino-5-iodo-2-methyl-3-pyridinyl)methyl-tert-butylcarbamic acid (CID 90039564) is (6-amino-5-iodo-2-methyl-3-pyridinyl)methyl-tert-butylcarbamic acid.
What is the SMILES notation for (6-amino-5-iodo-2-methyl-3-pyridinyl)methyl-tert-butylcarbamic acid?
The canonical SMILES for (6-amino-5-iodo-2-methyl-3-pyridinyl)methyl-tert-butylcarbamic acid is Cc1nc(N)c(I)cc1CN(C(=O)O)C(C)(C)C.
What is the InChIKey of (6-amino-5-iodo-2-methyl-3-pyridinyl)methyl-tert-butylcarbamic acid?
The InChIKey is VKOOZRPHQAIMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O2/c1-7-8(5-9(13)10(14)15-7)6-16(11(17)18)12(2,3)4/h5H,6H2,1-4H3,(H2,14,15)(H,17,18).
What are the key properties of (6-amino-5-iodo-2-methyl-3-pyridinyl)methyl-tert-butylcarbamic acid?
(6-amino-5-iodo-2-methyl-3-pyridinyl)methyl-tert-butylcarbamic acid has a molecular weight of 363.20 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-5-iodo-2-methyl-3-pyridinyl)methyl-tert-butylcarbamic acid is sourced from PubChem (CID 90039564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).