tert-butyl N-[[5-amino-6-(2-chloro-5-fluorophenoxy)-2-pyridinyl]amino]carbamate

C16H18ClFN4O3 — CID 170436054

IUPACtert-butyl N-[[5-amino-6-(2-chloro-5-fluorophenoxy)-2-pyridinyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNc1ccc(N)c(Oc2cc(F)ccc2Cl)n1
InChIInChI=1S/C16H18ClFN4O3/c1-16(2,3)25-15(23)22-21-13-7-6-11(19)14(20-13)24-12-8-9(18)4-5-10(12)17/h4-8H,19H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyRNDQAPJQZYNQHX-UHFFFAOYSA-N
MW368.80 g/mol
LogP4.10
Rot. Bonds4

About tert-butyl N-[[5-amino-6-(2-chloro-5-fluorophenoxy)-2-pyridinyl]amino]carbamate

tert-butyl N-[[5-amino-6-(2-chloro-5-fluorophenoxy)-2-pyridinyl]amino]carbamate (PubChem CID 170436054) has the molecular formula C16H18ClFN4O3 and a molecular weight of 368.80 g/mol. Its IUPAC name is tert-butyl N-[[5-amino-6-(2-chloro-5-fluorophenoxy)-2-pyridinyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-amino-6-(2-chloro-5-fluorophenoxy)-2-pyridinyl]amino]carbamate
PubChem CID170436054
Molecular FormulaC16H18ClFN4O3
Molecular Weight368.80 g/mol
Exact Mass368.11
IUPAC Nametert-butyl N-[[5-amino-6-(2-chloro-5-fluorophenoxy)-2-pyridinyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNc1ccc(N)c(Oc2cc(F)ccc2Cl)n1
InChIInChI=1S/C16H18ClFN4O3/c1-16(2,3)25-15(23)22-21-13-7-6-11(19)14(20-13)24-12-8-9(18)4-5-10(12)17/h4-8H,19H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyRNDQAPJQZYNQHX-UHFFFAOYSA-N
XLogP4.10
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.80
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(6-bromo-5-chloro-2-pyridinyl)amino]carbamate
CID 174657616
tert-butyl N-[(5-fluoro-2-pyridinyl)amino]carbamate
CID 124909096
tert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane
CID 177168278
4-amino-3-(2-chloro-5-fluorophenoxy)benzoic acid
CID 114264294
tert-butyl N-[(4-fluoro-2-methoxybenzoyl)amino]carbamate
CID 177243692
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
5-chloro-2-(2-chloro-5-fluorophenoxy)pyridine-3-carboxamide
CID 141112105
tert-butyl N-[2-(2-amino-5-fluoroanilino)ethyl]carbamate
CID 114518011
4-chloro-2-(2-chloro-5-fluorophenoxy)-3-methylaniline
CID 112740963
2-(2,5-dichlorophenoxy)-6-methylpyridin-3-amine
CID 81132243
2-(2-chloro-5-fluorophenoxy)-6-methylpyridine-4-carboxylic acid
CID 114264226
tert-butyl N-[(1S)-1-(2-chloro-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 125497690

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-amino-6-(2-chloro-5-fluorophenoxy)-2-pyridinyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[5-amino-6-(2-chloro-5-fluorophenoxy)-2-pyridinyl]amino]carbamate (CID 170436054) is tert-butyl N-[[5-amino-6-(2-chloro-5-fluorophenoxy)-2-pyridinyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[5-amino-6-(2-chloro-5-fluorophenoxy)-2-pyridinyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[5-amino-6-(2-chloro-5-fluorophenoxy)-2-pyridinyl]amino]carbamate is CC(C)(C)OC(=O)NNc1ccc(N)c(Oc2cc(F)ccc2Cl)n1.
What is the InChIKey of tert-butyl N-[[5-amino-6-(2-chloro-5-fluorophenoxy)-2-pyridinyl]amino]carbamate?
The InChIKey is RNDQAPJQZYNQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O3/c1-16(2,3)25-15(23)22-21-13-7-6-11(19)14(20-13)24-12-8-9(18)4-5-10(12)17/h4-8H,19H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of tert-butyl N-[[5-amino-6-(2-chloro-5-fluorophenoxy)-2-pyridinyl]amino]carbamate?
tert-butyl N-[[5-amino-6-(2-chloro-5-fluorophenoxy)-2-pyridinyl]amino]carbamate has a molecular weight of 368.80 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-amino-6-(2-chloro-5-fluorophenoxy)-2-pyridinyl]amino]carbamate is sourced from PubChem (CID 170436054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).