2-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethylurea

C12H18F3N5O — CID 102719108

IUPAC2-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethylurea
SMILESCCCNc1cc(C(F)(F)F)cc(NCCNC(N)=O)n1
InChIInChI=1S/C12H18F3N5O/c1-2-3-17-9-6-8(12(13,14)15)7-10(20-9)18-4-5-19-11(16)21/h6-7H,2-5H2,1H3,(H3,16,19,21)(H2,17,18,20)
InChIKeyWFFQBOVJXWFRRF-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.00
Rot. Bonds7

About 2-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethylurea

2-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethylurea (PubChem CID 102719108) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethylurea.

Molecular Properties

Compound Name2-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethylurea
PubChem CID102719108
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name2-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethylurea
SMILESCCCNc1cc(C(F)(F)F)cc(NCCNC(N)=O)n1
InChIInChI=1S/C12H18F3N5O/c1-2-3-17-9-6-8(12(13,14)15)7-10(20-9)18-4-5-19-11(16)21/h6-7H,2-5H2,1H3,(H3,16,19,21)(H2,17,18,20)
InChIKeyWFFQBOVJXWFRRF-UHFFFAOYSA-N
XLogP2.00
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-hydrazinyl-4-(trifluoromethyl)-2-pyridinyl]amino]ethylurea
CID 102721067
2-[[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]ethylurea
CID 83117490
2-N-propyl-6-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717325
5-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]pentan-1-ol
CID 107324249
1,1-dimethyl-3-[2-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
CID 102719106
3-[[6-hydrazinyl-4-(trifluoromethyl)-2-pyridinyl]amino]propanamide
CID 102720469
1-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]pentan-2-ol
CID 102719358
2-[[5-(propylamino)-3-pyridinyl]amino]ethylurea
CID 113424225
6-N-(2-methylbutyl)-2-N-propyl-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102718352
5-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]pentanamide
CID 106241553
tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate
CID 102716232
6-N-butyl-2-N-ethyl-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717307

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethylurea?
The IUPAC name of 2-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethylurea (CID 102719108) is 2-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethylurea.
What is the SMILES notation for 2-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethylurea?
The canonical SMILES for 2-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethylurea is CCCNc1cc(C(F)(F)F)cc(NCCNC(N)=O)n1.
What is the InChIKey of 2-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethylurea?
The InChIKey is WFFQBOVJXWFRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-2-3-17-9-6-8(12(13,14)15)7-10(20-9)18-4-5-19-11(16)21/h6-7H,2-5H2,1H3,(H3,16,19,21)(H2,17,18,20).
What are the key properties of 2-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethylurea?
2-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethylurea has a molecular weight of 305.30 g/mol, XLogP of 2.00, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethylurea is sourced from PubChem (CID 102719108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).