[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid

C13H20F3N5O3 — CID 129239952

IUPAC[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid
SMILESCN(C)CCN(C)c1nc(OCC(F)(F)F)c(NC(=O)O)cc1N
InChIInChI=1S/C13H20F3N5O3/c1-20(2)4-5-21(3)10-8(17)6-9(18-12(22)23)11(19-10)24-7-13(14,15)16/h6,18H,4-5,7,17H2,1-3H3,(H,22,23)
InChIKeyTWWGVSDRXSWCIK-UHFFFAOYSA-N
MW351.33 g/mol
LogP1.69
Rot. Bonds7

About [5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid

[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid (PubChem CID 129239952) has the molecular formula C13H20F3N5O3 and a molecular weight of 351.33 g/mol. Its IUPAC name is [5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid
PubChem CID129239952
Molecular FormulaC13H20F3N5O3
Molecular Weight351.33 g/mol
Exact Mass351.15
IUPAC Name[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid
SMILESCN(C)CCN(C)c1nc(OCC(F)(F)F)c(NC(=O)O)cc1N
InChIInChI=1S/C13H20F3N5O3/c1-20(2)4-5-21(3)10-8(17)6-9(18-12(22)23)11(19-10)24-7-13(14,15)16/h6,18H,4-5,7,17H2,1-3H3,(H,22,23)
InChIKeyTWWGVSDRXSWCIK-UHFFFAOYSA-N
XLogP1.69
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-Methoxy-6-(4-methylpiperazin-1-yl)pyridin-3-yl]prop-2-enamide
CID 137931039
2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
CID 118861409
N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)pyridin-3-yl]acetamide
CID 129239766
ethyl N-(8-amino-2-azido-3H-pyrido[2,3-b][1,4]oxazin-6-yl)carbamate
CID 5277679
2,2,2-Trifluoro-1-[4-[[6-methoxy-3-(methylamino)pyridin-2-yl]amino]piperidin-1-yl]ethanone
CID 59159343
[6-Methoxy-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-3-pyridinyl]carbamic acid
CID 91346876
1-[4-[5-Amino-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]piperazin-1-yl]ethanone
CID 118253022
2-[4-[5-Amino-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazin-1-yl]acetaldehyde
CID 118256474
tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)pyridin-3-yl]carbamate
CID 118861307
tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)pyridin-3-yl]carbamate
CID 118861363
tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)pyridin-3-yl]carbamate
CID 118861418
[6-[2-(Dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid
CID 129239793

Frequently Asked Questions

What is the IUPAC name of [5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid?
The IUPAC name of [5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid (CID 129239952) is [5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid.
What is the SMILES notation for [5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid?
The canonical SMILES for [5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid is CN(C)CCN(C)c1nc(OCC(F)(F)F)c(NC(=O)O)cc1N.
What is the InChIKey of [5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid?
The InChIKey is TWWGVSDRXSWCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O3/c1-20(2)4-5-21(3)10-8(17)6-9(18-12(22)23)11(19-10)24-7-13(14,15)16/h6,18H,4-5,7,17H2,1-3H3,(H,22,23).
What are the key properties of [5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid?
[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid has a molecular weight of 351.33 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid is sourced from PubChem (CID 129239952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).