1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine

C16H16F3N5O — CID 122099166

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
SMILESN/C(=N\Cc1nccc(C(F)(F)F)n1)NC1CCOc2ccccc21
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)13-5-7-21-14(24-13)9-22-15(20)23-11-6-8-25-12-4-2-1-3-10(11)12/h1-5,7,11H,6,8-9H2,(H3,20,22,23)
InChIKeyMUOKHIYKVHWWQW-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.42
Rot. Bonds3

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine (PubChem CID 122099166) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
PubChem CID122099166
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
SMILESN/C(=N\Cc1nccc(C(F)(F)F)n1)NC1CCOc2ccccc21
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)13-5-7-21-14(24-13)9-22-15(20)23-11-6-8-25-12-4-2-1-3-10(11)12/h1-5,7,11H,6,8-9H2,(H3,20,22,23)
InChIKeyMUOKHIYKVHWWQW-UHFFFAOYSA-N
XLogP2.42
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111815201
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111814145
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598073
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111598450
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 119140964
1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide
CID 120580491
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methylsulfonyl-2-pyridinyl)methyl]guanidine
CID 120603094
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]guanidine
CID 111599488
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111597779
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111598471

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine (CID 122099166) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine is N/C(=N\Cc1nccc(C(F)(F)F)n1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine?
The InChIKey is MUOKHIYKVHWWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c17-16(18,19)13-5-7-21-14(24-13)9-22-15(20)23-11-6-8-25-12-4-2-1-3-10(11)12/h1-5,7,11H,6,8-9H2,(H3,20,22,23).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine has a molecular weight of 351.33 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine is sourced from PubChem (CID 122099166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).