methyl 2,2,3-trimethyl-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate

C18H21F3N4O2 — CID 133350083

IUPACmethyl 2,2,3-trimethyl-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate
SMILESCOC(=O)C(C)(C)C(C)(C)Nc1cc(C(F)(F)F)nc(-c2cccnc2)n1
InChIInChI=1S/C18H21F3N4O2/c1-16(2,15(26)27-5)17(3,4)25-13-9-12(18(19,20)21)23-14(24-13)11-7-6-8-22-10-11/h6-10H,1-5H3,(H,23,24,25)
InChIKeyXRBKMGGJVRFRHC-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.95
Rot. Bonds5

About methyl 2,2,3-trimethyl-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate

methyl 2,2,3-trimethyl-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate (PubChem CID 133350083) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is methyl 2,2,3-trimethyl-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2,2,3-trimethyl-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate
PubChem CID133350083
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Namemethyl 2,2,3-trimethyl-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate
SMILESCOC(=O)C(C)(C)C(C)(C)Nc1cc(C(F)(F)F)nc(-c2cccnc2)n1
InChIInChI=1S/C18H21F3N4O2/c1-16(2,15(26)27-5)17(3,4)25-13-9-12(18(19,20)21)23-14(24-13)11-7-6-8-22-10-11/h6-10H,1-5H3,(H,23,24,25)
InChIKeyXRBKMGGJVRFRHC-UHFFFAOYSA-N
XLogP3.95
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2,2,3-trimethyl-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate with MolForge

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 21304988
N-(5-methoxy-2-methylphenyl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 10269879
2-(5-methylfuran-2-yl)-1-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol
CID 133353265
N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133380378
3,4-diethyl-5-[[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyridazin-6-one
CID 133367453
1-(4-methylphenyl)-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one
CID 133353995
N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 136526304
2-methyl-3-[methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propanoic acid
CID 122064874
3-(furan-2-yl)-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol
CID 133490846
6-(2-methoxyethylamino)-2-pyridin-3-ylpyrimidine-4-carboxylic acid
CID 82170109
N-[5-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[3.5]nonan-8-yl]propanamide
CID 126838705
6-(ethylamino)-2-pyridin-3-ylpyrimidine-4-carboxylic acid
CID 82169826

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3-trimethyl-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate?
The IUPAC name of methyl 2,2,3-trimethyl-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate (CID 133350083) is methyl 2,2,3-trimethyl-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate.
What is the SMILES notation for methyl 2,2,3-trimethyl-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate?
The canonical SMILES for methyl 2,2,3-trimethyl-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate is COC(=O)C(C)(C)C(C)(C)Nc1cc(C(F)(F)F)nc(-c2cccnc2)n1.
What is the InChIKey of methyl 2,2,3-trimethyl-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate?
The InChIKey is XRBKMGGJVRFRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-16(2,15(26)27-5)17(3,4)25-13-9-12(18(19,20)21)23-14(24-13)11-7-6-8-22-10-11/h6-10H,1-5H3,(H,23,24,25).
What are the key properties of methyl 2,2,3-trimethyl-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate?
methyl 2,2,3-trimethyl-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate has a molecular weight of 382.39 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3-trimethyl-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate is sourced from PubChem (CID 133350083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).