[azetidine-3-carbonyl-(4-methoxy-6-methylpyrimidin-2-yl)amino] 2,2,2-trifluoroacetate

C12H13F3N4O4 — CID 175473795

IUPAC[azetidine-3-carbonyl-(4-methoxy-6-methylpyrimidin-2-yl)amino] 2,2,2-trifluoroacetate
SMILESCOc1cc(C)nc(N(OC(=O)C(F)(F)F)C(=O)C2CNC2)n1
InChIInChI=1S/C12H13F3N4O4/c1-6-3-8(22-2)18-11(17-6)19(9(20)7-4-16-5-7)23-10(21)12(13,14)15/h3,7,16H,4-5H2,1-2H3
InChIKeyDNUSSEJBJCKKBA-UHFFFAOYSA-N
MW334.25 g/mol
LogP0.37
Rot. Bonds3

About [azetidine-3-carbonyl-(4-methoxy-6-methylpyrimidin-2-yl)amino] 2,2,2-trifluoroacetate

[azetidine-3-carbonyl-(4-methoxy-6-methylpyrimidin-2-yl)amino] 2,2,2-trifluoroacetate (PubChem CID 175473795) has the molecular formula C12H13F3N4O4 and a molecular weight of 334.25 g/mol. Its IUPAC name is [azetidine-3-carbonyl-(4-methoxy-6-methylpyrimidin-2-yl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[azetidine-3-carbonyl-(4-methoxy-6-methylpyrimidin-2-yl)amino] 2,2,2-trifluoroacetate
PubChem CID175473795
Molecular FormulaC12H13F3N4O4
Molecular Weight334.25 g/mol
Exact Mass334.09
IUPAC Name[azetidine-3-carbonyl-(4-methoxy-6-methylpyrimidin-2-yl)amino] 2,2,2-trifluoroacetate
SMILESCOc1cc(C)nc(N(OC(=O)C(F)(F)F)C(=O)C2CNC2)n1
InChIInChI=1S/C12H13F3N4O4/c1-6-3-8(22-2)18-11(17-6)19(9(20)7-4-16-5-7)23-10(21)12(13,14)15/h3,7,16H,4-5H2,1-2H3
InChIKeyDNUSSEJBJCKKBA-UHFFFAOYSA-N
XLogP0.37
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [azetidine-3-carbonyl-(4-methoxy-6-methylpyrimidin-2-yl)amino] 2,2,2-trifluoroacetate?
The IUPAC name of [azetidine-3-carbonyl-(4-methoxy-6-methylpyrimidin-2-yl)amino] 2,2,2-trifluoroacetate (CID 175473795) is [azetidine-3-carbonyl-(4-methoxy-6-methylpyrimidin-2-yl)amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [azetidine-3-carbonyl-(4-methoxy-6-methylpyrimidin-2-yl)amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [azetidine-3-carbonyl-(4-methoxy-6-methylpyrimidin-2-yl)amino] 2,2,2-trifluoroacetate is COc1cc(C)nc(N(OC(=O)C(F)(F)F)C(=O)C2CNC2)n1.
What is the InChIKey of [azetidine-3-carbonyl-(4-methoxy-6-methylpyrimidin-2-yl)amino] 2,2,2-trifluoroacetate?
The InChIKey is DNUSSEJBJCKKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O4/c1-6-3-8(22-2)18-11(17-6)19(9(20)7-4-16-5-7)23-10(21)12(13,14)15/h3,7,16H,4-5H2,1-2H3.
What are the key properties of [azetidine-3-carbonyl-(4-methoxy-6-methylpyrimidin-2-yl)amino] 2,2,2-trifluoroacetate?
[azetidine-3-carbonyl-(4-methoxy-6-methylpyrimidin-2-yl)amino] 2,2,2-trifluoroacetate has a molecular weight of 334.25 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [azetidine-3-carbonyl-(4-methoxy-6-methylpyrimidin-2-yl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 175473795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).