1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea

C17H21F3N6O — CID 55910993

IUPAC1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
SMILESCN(C)c1ncccc1CNC(=O)NCCNc1ncccc1C(F)(F)F
InChIInChI=1S/C17H21F3N6O/c1-26(2)15-12(5-3-8-23-15)11-25-16(27)24-10-9-22-14-13(17(18,19)20)6-4-7-21-14/h3-8H,9-11H2,1-2H3,(H,21,22)(H2,24,25,27)
InChIKeyILDKZZYQMSFUPO-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.47
Rot. Bonds7

About 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea

1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea (PubChem CID 55910993) has the molecular formula C17H21F3N6O and a molecular weight of 382.39 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
PubChem CID55910993
Molecular FormulaC17H21F3N6O
Molecular Weight382.39 g/mol
Exact Mass382.17
IUPAC Name1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
SMILESCN(C)c1ncccc1CNC(=O)NCCNc1ncccc1C(F)(F)F
InChIInChI=1S/C17H21F3N6O/c1-26(2)15-12(5-3-8-23-15)11-25-16(27)24-10-9-22-14-13(17(18,19)20)6-4-7-21-14/h3-8H,9-11H2,1-2H3,(H,21,22)(H2,24,25,27)
InChIKeyILDKZZYQMSFUPO-UHFFFAOYSA-N
XLogP2.47
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea with MolForge

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Related Compounds

2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111360463
4-amino-N-[[2-(dimethylamino)-3-pyridinyl]methyl]butanamide
CID 119850383
2-thiophen-2-yl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
CID 51090526
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(2S)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]urea
CID 96518439
N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]thiophene-2-carboxamide
CID 131963289
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 94029130
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111216160
N-methyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]ethyl]furan-2-carboxamide
CID 51122387
1-[[2-(diethylamino)-3-pyridinyl]methyl]-3-propylurea
CID 26318583
7-amino-N-[[2-(dimethylamino)-3-pyridinyl]methyl]heptanamide
CID 119850321
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111865022
1-[1-(3-bromophenyl)ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
CID 55909192

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea?
The IUPAC name of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea (CID 55910993) is 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea.
What is the SMILES notation for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea?
The canonical SMILES for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea is CN(C)c1ncccc1CNC(=O)NCCNc1ncccc1C(F)(F)F.
What is the InChIKey of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea?
The InChIKey is ILDKZZYQMSFUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O/c1-26(2)15-12(5-3-8-23-15)11-25-16(27)24-10-9-22-14-13(17(18,19)20)6-4-7-21-14/h3-8H,9-11H2,1-2H3,(H,21,22)(H2,24,25,27).
What are the key properties of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea?
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea has a molecular weight of 382.39 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea is sourced from PubChem (CID 55910993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).