ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;methanesulfonate

C16H20FN4O5S- — CID 131740296

IUPACethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;methanesulfonate
SMILESCCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.CS(=O)(=O)[O-]
InChIInChI=1S/C15H17FN4O2.CH4O3S/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;1-5(2,3)4/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);1H3,(H,2,3,4)/p-1
InChIKeyAXGQMIUIFRSMRG-UHFFFAOYSA-M
MW399.42 g/mol
LogP2.14
Rot. Bonds5

About ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;methanesulfonate

ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;methanesulfonate (PubChem CID 131740296) has the molecular formula C16H20FN4O5S- and a molecular weight of 399.42 g/mol. Its IUPAC name is ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;methanesulfonate.

Molecular Properties

Compound Nameethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;methanesulfonate
PubChem CID131740296
Molecular FormulaC16H20FN4O5S-
Molecular Weight399.42 g/mol
Exact Mass399.11
IUPAC Nameethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;methanesulfonate
SMILESCCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.CS(=O)(=O)[O-]
InChIInChI=1S/C15H17FN4O2.CH4O3S/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;1-5(2,3)4/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);1H3,(H,2,3,4)/p-1
InChIKeyAXGQMIUIFRSMRG-UHFFFAOYSA-M
XLogP2.14
TPSA146.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 153394509
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;thiocyanic acid
CID 87118898
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;2-hydroxybenzoic acid
CID 66706287
2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride
CID 45261412
ethyl N-[2-amino-6-[(2,4-difluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 10426258
[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]urea
CID 67981379
ethyl N-[2-amino-6-[(4-fluorophenyl)methyl]-3-pyridinyl]carbamate
CID 141275396
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 11296955
cyclohexyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 110186504
ethyl N-[2-amino-6-[(4-thiophen-2-ylphenyl)methylamino]-3-pyridinyl]carbamate
CID 137420884
ethyl N-[2-amino-6-[(2,6-dimethylphenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride
CID 45261324
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate
CID 25271804

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;methanesulfonate?
The IUPAC name of ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;methanesulfonate (CID 131740296) is ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;methanesulfonate.
What is the SMILES notation for ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;methanesulfonate?
The canonical SMILES for ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;methanesulfonate is CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.CS(=O)(=O)[O-].
What is the InChIKey of ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;methanesulfonate?
The InChIKey is AXGQMIUIFRSMRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17FN4O2.CH4O3S/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;1-5(2,3)4/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);1H3,(H,2,3,4)/p-1.
What are the key properties of ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;methanesulfonate?
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;methanesulfonate has a molecular weight of 399.42 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;methanesulfonate is sourced from PubChem (CID 131740296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).