1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea

C16H17F3N4O — CID 94651117

IUPAC1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESCc1nccc(CNC(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H17F3N4O/c1-10(12-4-3-5-13(8-12)16(17,18)19)22-15(24)21-9-14-6-7-20-11(2)23-14/h3-8,10H,9H2,1-2H3,(H2,21,22,24)/t10-/m0/s1
InChIKeyLTGUQJHRPOFQCI-JTQLQIEISA-N
MW338.33 g/mol
LogP3.36
Rot. Bonds4

About 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea

1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 94651117) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID94651117
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESCc1nccc(CNC(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H17F3N4O/c1-10(12-4-3-5-13(8-12)16(17,18)19)22-15(24)21-9-14-6-7-20-11(2)23-14/h3-8,10H,9H2,1-2H3,(H2,21,22,24)/t10-/m0/s1
InChIKeyLTGUQJHRPOFQCI-JTQLQIEISA-N
XLogP3.36
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea with MolForge

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Related Compounds

1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 27533694
1-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 94651103
1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 47328249
(2R)-2-chloro-N-[2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]ethyl]propanamide
CID 95150741
2-[(4-methylphenyl)methylcarbamoylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 24609966
2-(propanoylamino)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-4-carboxamide
CID 67508804
7-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 18084276
2-amino-2-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 79813973
1-heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 175464376
2-(propan-2-ylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 60683177
2-(2-pyridin-2-yl-1,3-thiazol-4-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26193084
6-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
CID 42936491

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea (CID 94651117) is 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea is Cc1nccc(CNC(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is LTGUQJHRPOFQCI-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17F3N4O/c1-10(12-4-3-5-13(8-12)16(17,18)19)22-15(24)21-9-14-6-7-20-11(2)23-14/h3-8,10H,9H2,1-2H3,(H2,21,22,24)/t10-/m0/s1.
What are the key properties of 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 338.33 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 94651117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).