[5-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid

C13H18ClIN2O3 — CID 118420070

IUPAC[5-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(COc1ccc(I)nc1Cl)CC(C)(C)NC(=O)O
InChIInChI=1S/C13H18ClIN2O3/c1-8(6-13(2,3)17-12(18)19)7-20-9-4-5-10(15)16-11(9)14/h4-5,8,17H,6-7H2,1-3H3,(H,18,19)
InChIKeyDCKYVSRDMLXPKF-UHFFFAOYSA-N
MW412.66 g/mol
LogP3.79
Rot. Bonds6

About [5-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid

[5-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid (PubChem CID 118420070) has the molecular formula C13H18ClIN2O3 and a molecular weight of 412.66 g/mol. Its IUPAC name is [5-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid
PubChem CID118420070
Molecular FormulaC13H18ClIN2O3
Molecular Weight412.66 g/mol
Exact Mass412.01
IUPAC Name[5-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(COc1ccc(I)nc1Cl)CC(C)(C)NC(=O)O
InChIInChI=1S/C13H18ClIN2O3/c1-8(6-13(2,3)17-12(18)19)7-20-9-4-5-10(15)16-11(9)14/h4-5,8,17H,6-7H2,1-3H3,(H,18,19)
InChIKeyDCKYVSRDMLXPKF-UHFFFAOYSA-N
XLogP3.79
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.66
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 146320127
tert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]acetate
CID 118095879
[5-[[4-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118420142
[5-[[6-(7-chloroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118420311
2-chloro-6-iodo-3-propoxypyridine
CID 53440871
[(4S)-5-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135283054
[(4S)-2,4-dimethyl-5-[4-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 135284640
tert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2-methylpropanoate
CID 118095776
[(4S)-5-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284492
[5-(2-cyclopropyl-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid
CID 118419963
[(4S)-2,4-dimethyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 135284567
2-chloro-6-iodo-3-(trideuteriomethoxy)pyridine
CID 162341579

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The IUPAC name of [5-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid (CID 118420070) is [5-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid.
What is the SMILES notation for [5-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The canonical SMILES for [5-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid is CC(COc1ccc(I)nc1Cl)CC(C)(C)NC(=O)O.
What is the InChIKey of [5-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The InChIKey is DCKYVSRDMLXPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClIN2O3/c1-8(6-13(2,3)17-12(18)19)7-20-9-4-5-10(15)16-11(9)14/h4-5,8,17H,6-7H2,1-3H3,(H,18,19).
What are the key properties of [5-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid?
[5-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid has a molecular weight of 412.66 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid is sourced from PubChem (CID 118420070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).