N-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]sulfonyl]carbamimidate

C14H13F3N5O6S- — CID 18340944

IUPACN-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]sulfonyl]carbamimidate
SMILESCOc1cc(OC)nc(N/C([O-])=N\S(=O)(=O)c2ncccc2OCC(F)(F)F)n1
InChIInChI=1S/C14H14F3N5O6S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23)/p-1
InChIKeyAIMMSOZBPYFASU-UHFFFAOYSA-M
MW436.35 g/mol
LogP0.35
Rot. Bonds7

About N-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]sulfonyl]carbamimidate

N-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]sulfonyl]carbamimidate (PubChem CID 18340944) has the molecular formula C14H13F3N5O6S- and a molecular weight of 436.35 g/mol. Its IUPAC name is N-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]sulfonyl]carbamimidate.

Molecular Properties

Compound NameN-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]sulfonyl]carbamimidate
PubChem CID18340944
Molecular FormulaC14H13F3N5O6S-
Molecular Weight436.35 g/mol
Exact Mass436.05
IUPAC NameN-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]sulfonyl]carbamimidate
SMILESCOc1cc(OC)nc(N/C([O-])=N\S(=O)(=O)c2ncccc2OCC(F)(F)F)n1
InChIInChI=1S/C14H14F3N5O6S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23)/p-1
InChIKeyAIMMSOZBPYFASU-UHFFFAOYSA-M
XLogP0.35
TPSA147.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]sulfonyl]carbamimidate?
The IUPAC name of N-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]sulfonyl]carbamimidate (CID 18340944) is N-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]sulfonyl]carbamimidate.
What is the SMILES notation for N-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]sulfonyl]carbamimidate?
The canonical SMILES for N-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]sulfonyl]carbamimidate is COc1cc(OC)nc(N/C([O-])=N\S(=O)(=O)c2ncccc2OCC(F)(F)F)n1.
What is the InChIKey of N-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]sulfonyl]carbamimidate?
The InChIKey is AIMMSOZBPYFASU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14F3N5O6S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23)/p-1.
What are the key properties of N-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]sulfonyl]carbamimidate?
N-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]sulfonyl]carbamimidate has a molecular weight of 436.35 g/mol, XLogP of 0.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]sulfonyl]carbamimidate is sourced from PubChem (CID 18340944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).