1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea

C17H21F3N6O2 — CID 122293561

IUPAC1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCc1nc(NCCNC(=O)Nc2ccccc2OC(F)(F)F)cc(N(C)C)n1
InChIInChI=1S/C17H21F3N6O2/c1-11-23-14(10-15(24-11)26(2)3)21-8-9-22-16(27)25-12-6-4-5-7-13(12)28-17(18,19)20/h4-7,10H,8-9H2,1-3H3,(H,21,23,24)(H2,22,25,27)
InChIKeyUFLNAWKFVIFLAI-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.98
Rot. Bonds7

About 1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 122293561) has the molecular formula C17H21F3N6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID122293561
Molecular FormulaC17H21F3N6O2
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC Name1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCc1nc(NCCNC(=O)Nc2ccccc2OC(F)(F)F)cc(N(C)C)n1
InChIInChI=1S/C17H21F3N6O2/c1-11-23-14(10-15(24-11)26(2)3)21-8-9-22-16(27)25-12-6-4-5-7-13(12)28-17(18,19)20/h4-7,10H,8-9H2,1-3H3,(H,21,23,24)(H2,22,25,27)
InChIKeyUFLNAWKFVIFLAI-UHFFFAOYSA-N
XLogP2.98
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122293803
1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea
CID 47001063
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethoxy)benzamide
CID 122293641
1-(2-chloro-4-methylphenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121074982
1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121074963
1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122327147
1-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122353945
1-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122292701
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-ethylbutanamide
CID 121074604
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 56699285
1-(2-methoxyphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122326342
1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122290062

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 122293561) is 1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea is Cc1nc(NCCNC(=O)Nc2ccccc2OC(F)(F)F)cc(N(C)C)n1.
What is the InChIKey of 1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is UFLNAWKFVIFLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O2/c1-11-23-14(10-15(24-11)26(2)3)21-8-9-22-16(27)25-12-6-4-5-7-13(12)28-17(18,19)20/h4-7,10H,8-9H2,1-3H3,(H,21,23,24)(H2,22,25,27).
What are the key properties of 1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 398.39 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 122293561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).