[3-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate

C12H13F3N4O3 — CID 146314183

IUPAC[3-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(C)nc(NC(=O)C2CN(OC(=O)C(F)(F)F)C2)n1
InChIInChI=1S/C12H13F3N4O3/c1-6-3-7(2)17-11(16-6)18-9(20)8-4-19(5-8)22-10(21)12(13,14)15/h3,8H,4-5H2,1-2H3,(H,16,17,18,20)
InChIKeyNZDNDWLTAIOVHD-UHFFFAOYSA-N
MW318.26 g/mol
LogP0.98
Rot. Bonds3

About [3-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate

[3-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 146314183) has the molecular formula C12H13F3N4O3 and a molecular weight of 318.26 g/mol. Its IUPAC name is [3-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID146314183
Molecular FormulaC12H13F3N4O3
Molecular Weight318.26 g/mol
Exact Mass318.09
IUPAC Name[3-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(C)nc(NC(=O)C2CN(OC(=O)C(F)(F)F)C2)n1
InChIInChI=1S/C12H13F3N4O3/c1-6-3-7(2)17-11(16-6)18-9(20)8-4-19(5-8)22-10(21)12(13,14)15/h3,8H,4-5H2,1-2H3,(H,16,17,18,20)
InChIKeyNZDNDWLTAIOVHD-UHFFFAOYSA-N
XLogP0.98
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[3-(1,2-oxazol-3-ylcarbamoyl)azetidin-1-yl] 2,2,2-trifluoroacetate
CID 146314074
(3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 94843087
(3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-methylsulfonylpiperidine-3-carboxamide
CID 39854859
N-(4,6-dimethylpyrimidin-2-yl)-1-(2-fluorophenyl)piperidine-4-carboxamide
CID 17152729
2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxylic acid
CID 67508732
3-amino-N-(4,6-dimethylpyrimidin-2-yl)cyclohexane-1-carboxamide
CID 63043384
(3R)-1-(4-chlorophenyl)-N-(4,6-dimethylpyrimidin-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 7438824
4-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 107602545
N-(4,6-dimethylpyrimidin-2-yl)-2-(prop-2-ynylamino)acetamide
CID 79287533
2-(cyclopropanecarbonylamino)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide
CID 67510781
2-(cyclopropanecarbonylamino)-6-methyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 67510555
N-(4,6-dimethylpyrimidin-2-yl)thiomorpholine-3-carboxamide
CID 82905664

Frequently Asked Questions

What is the IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate (CID 146314183) is [3-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate is Cc1cc(C)nc(NC(=O)C2CN(OC(=O)C(F)(F)F)C2)n1.
What is the InChIKey of [3-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is NZDNDWLTAIOVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O3/c1-6-3-7(2)17-11(16-6)18-9(20)8-4-19(5-8)22-10(21)12(13,14)15/h3,8H,4-5H2,1-2H3,(H,16,17,18,20).
What are the key properties of [3-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
[3-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 318.26 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146314183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).