1,1-dimethyl-3-[2-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea

C12H18F3N5O — CID 102719106

IUPAC1,1-dimethyl-3-[2-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
SMILESCNc1cc(C(F)(F)F)cc(NCCNC(=O)N(C)C)n1
InChIInChI=1S/C12H18F3N5O/c1-16-9-6-8(12(13,14)15)7-10(19-9)17-4-5-18-11(21)20(2)3/h6-7H,4-5H2,1-3H3,(H,18,21)(H2,16,17,19)
InChIKeyMAFHEMVXLSFYML-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.83
Rot. Bonds5

About 1,1-dimethyl-3-[2-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea

1,1-dimethyl-3-[2-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea (PubChem CID 102719106) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
PubChem CID102719106
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name1,1-dimethyl-3-[2-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
SMILESCNc1cc(C(F)(F)F)cc(NCCNC(=O)N(C)C)n1
InChIInChI=1S/C12H18F3N5O/c1-16-9-6-8(12(13,14)15)7-10(19-9)17-4-5-18-11(21)20(2)3/h6-7H,4-5H2,1-3H3,(H,18,21)(H2,16,17,19)
InChIKeyMAFHEMVXLSFYML-UHFFFAOYSA-N
XLogP1.83
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea
CID 83118642
5-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]pentanamide
CID 106241553
2-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethylurea
CID 102719108
N-methyl-2-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethanesulfonamide
CID 106343111
2-[[6-hydrazinyl-4-(trifluoromethyl)-2-pyridinyl]amino]ethylurea
CID 102721067
6-N-(2-cyclopentylethyl)-2-N-methyl-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717681
tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate
CID 102716232
3-[2-[[6-(ethylamino)-2-pyridinyl]amino]ethyl]-1,1-dimethylurea
CID 83117476
6-N-[1-(dimethylamino)propan-2-yl]-2-N-methyl-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102719072
3-[[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclobutan-1-ol
CID 102718808
2-[ethyl-[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]-N,N-dimethylacetamide
CID 102717832
2-methyl-2-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]propane-1,3-diol
CID 102719042

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea (CID 102719106) is 1,1-dimethyl-3-[2-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea is CNc1cc(C(F)(F)F)cc(NCCNC(=O)N(C)C)n1.
What is the InChIKey of 1,1-dimethyl-3-[2-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea?
The InChIKey is MAFHEMVXLSFYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-16-9-6-8(12(13,14)15)7-10(19-9)17-4-5-18-11(21)20(2)3/h6-7H,4-5H2,1-3H3,(H,18,21)(H2,16,17,19).
What are the key properties of 1,1-dimethyl-3-[2-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea?
1,1-dimethyl-3-[2-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea has a molecular weight of 305.30 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-[[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea is sourced from PubChem (CID 102719106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).