N,3,4-trimethyl-1-(trifluoromethylsulfonyl)-4H-pyrimidin-2-imine

C8H12F3N3O2S — CID 132569056

IUPACN,3,4-trimethyl-1-(trifluoromethylsulfonyl)-4H-pyrimidin-2-imine
SMILESC/N=C1\N(C)C(C)C=CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F3N3O2S/c1-6-4-5-14(7(12-2)13(6)3)17(15,16)8(9,10)11/h4-6H,1-3H3/b12-7+
InChIKeyVMBBHYDBMQAZPL-KPKJPENVSA-N
MW271.26 g/mol
LogP0.97
Rot. Bonds1

About N,3,4-trimethyl-1-(trifluoromethylsulfonyl)-4H-pyrimidin-2-imine

N,3,4-trimethyl-1-(trifluoromethylsulfonyl)-4H-pyrimidin-2-imine (PubChem CID 132569056) has the molecular formula C8H12F3N3O2S and a molecular weight of 271.26 g/mol. Its IUPAC name is N,3,4-trimethyl-1-(trifluoromethylsulfonyl)-4H-pyrimidin-2-imine.

Molecular Properties

Compound NameN,3,4-trimethyl-1-(trifluoromethylsulfonyl)-4H-pyrimidin-2-imine
PubChem CID132569056
Molecular FormulaC8H12F3N3O2S
Molecular Weight271.26 g/mol
Exact Mass271.06
IUPAC NameN,3,4-trimethyl-1-(trifluoromethylsulfonyl)-4H-pyrimidin-2-imine
SMILESC/N=C1\N(C)C(C)C=CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F3N3O2S/c1-6-4-5-14(7(12-2)13(6)3)17(15,16)8(9,10)11/h4-6H,1-3H3/b12-7+
InChIKeyVMBBHYDBMQAZPL-KPKJPENVSA-N
XLogP0.97
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,3,4-trimethyl-1-(trifluoromethylsulfonyl)-4H-pyrimidin-2-imine?
The IUPAC name of N,3,4-trimethyl-1-(trifluoromethylsulfonyl)-4H-pyrimidin-2-imine (CID 132569056) is N,3,4-trimethyl-1-(trifluoromethylsulfonyl)-4H-pyrimidin-2-imine.
What is the SMILES notation for N,3,4-trimethyl-1-(trifluoromethylsulfonyl)-4H-pyrimidin-2-imine?
The canonical SMILES for N,3,4-trimethyl-1-(trifluoromethylsulfonyl)-4H-pyrimidin-2-imine is C/N=C1\N(C)C(C)C=CN1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N,3,4-trimethyl-1-(trifluoromethylsulfonyl)-4H-pyrimidin-2-imine?
The InChIKey is VMBBHYDBMQAZPL-KPKJPENVSA-N. The full InChI is InChI=1S/C8H12F3N3O2S/c1-6-4-5-14(7(12-2)13(6)3)17(15,16)8(9,10)11/h4-6H,1-3H3/b12-7+.
What are the key properties of N,3,4-trimethyl-1-(trifluoromethylsulfonyl)-4H-pyrimidin-2-imine?
N,3,4-trimethyl-1-(trifluoromethylsulfonyl)-4H-pyrimidin-2-imine has a molecular weight of 271.26 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,4-trimethyl-1-(trifluoromethylsulfonyl)-4H-pyrimidin-2-imine is sourced from PubChem (CID 132569056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).