methyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate

C10H11F3N4O2 — CID 133385767

IUPACmethyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(Nc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C10H11F3N4O2/c1-19-9(18)17-4-6(5-17)15-8-14-3-2-7(16-8)10(11,12)13/h2-3,6H,4-5H2,1H3,(H,14,15,16)
InChIKeyLMTLNRNBNALOJF-UHFFFAOYSA-N
MW276.22 g/mol
LogP1.36
Rot. Bonds2

About methyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate

methyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate (PubChem CID 133385767) has the molecular formula C10H11F3N4O2 and a molecular weight of 276.22 g/mol. Its IUPAC name is methyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate
PubChem CID133385767
Molecular FormulaC10H11F3N4O2
Molecular Weight276.22 g/mol
Exact Mass276.08
IUPAC Namemethyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(Nc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C10H11F3N4O2/c1-19-9(18)17-4-6(5-17)15-8-14-3-2-7(16-8)10(11,12)13/h2-3,6H,4-5H2,1H3,(H,14,15,16)
InChIKeyLMTLNRNBNALOJF-UHFFFAOYSA-N
XLogP1.36
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-methylpyrimidin-2-yl)amino]azetidine-1-carboxylate
CID 133385760
methyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 115616833
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 89480837
(5-methoxycarbonyl-2-adamantyl) 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 67155650
tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 133496079
N-(1-pyridin-2-ylazetidin-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 146079533
N-(1,1-dioxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 64584316
N-(1-oxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 104576530
4-N-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 18460887
4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one
CID 103952529
N-(1-cyclopentylpyrrolidin-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 133292243
N-[(1R,3R,4R)-3-methoxy-2,2,4-trimethylcyclobutyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 97335274

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate?
The IUPAC name of methyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate (CID 133385767) is methyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate is COC(=O)N1CC(Nc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of methyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate?
The InChIKey is LMTLNRNBNALOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O2/c1-19-9(18)17-4-6(5-17)15-8-14-3-2-7(16-8)10(11,12)13/h2-3,6H,4-5H2,1H3,(H,14,15,16).
What are the key properties of methyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate?
methyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate has a molecular weight of 276.22 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 133385767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).