2-[(3,4-difluorophenyl)methoxy]-5-fluoro-N-(thiophen-2-ylmethyl)-4,5-dihydro-1H-pyrimidin-6-imine

C16H14F3N3OS — CID 136624431

IUPAC2-[(3,4-difluorophenyl)methoxy]-5-fluoro-N-(thiophen-2-ylmethyl)-4,5-dihydro-1H-pyrimidin-6-imine
SMILESFc1ccc(COC2=NCC(F)/C(=N/Cc3cccs3)N2)cc1F
InChIInChI=1S/C16H14F3N3OS/c17-12-4-3-10(6-13(12)18)9-23-16-21-8-14(19)15(22-16)20-7-11-2-1-5-24-11/h1-6,14H,7-9H2,(H,20,21,22)
InChIKeyLWGDFFFVAIEMMG-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.44
Rot. Bonds4

About 2-[(3,4-difluorophenyl)methoxy]-5-fluoro-N-(thiophen-2-ylmethyl)-4,5-dihydro-1H-pyrimidin-6-imine

2-[(3,4-difluorophenyl)methoxy]-5-fluoro-N-(thiophen-2-ylmethyl)-4,5-dihydro-1H-pyrimidin-6-imine (PubChem CID 136624431) has the molecular formula C16H14F3N3OS and a molecular weight of 353.37 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methoxy]-5-fluoro-N-(thiophen-2-ylmethyl)-4,5-dihydro-1H-pyrimidin-6-imine.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methoxy]-5-fluoro-N-(thiophen-2-ylmethyl)-4,5-dihydro-1H-pyrimidin-6-imine
PubChem CID136624431
Molecular FormulaC16H14F3N3OS
Molecular Weight353.37 g/mol
Exact Mass353.08
IUPAC Name2-[(3,4-difluorophenyl)methoxy]-5-fluoro-N-(thiophen-2-ylmethyl)-4,5-dihydro-1H-pyrimidin-6-imine
SMILESFc1ccc(COC2=NCC(F)/C(=N/Cc3cccs3)N2)cc1F
InChIInChI=1S/C16H14F3N3OS/c17-12-4-3-10(6-13(12)18)9-23-16-21-8-14(19)15(22-16)20-7-11-2-1-5-24-11/h1-6,14H,7-9H2,(H,20,21,22)
InChIKeyLWGDFFFVAIEMMG-UHFFFAOYSA-N
XLogP3.44
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(3,4-difluorophenyl)methoxy]-5-fluoro-N-(thiophen-2-ylmethyl)-4,5-dihydro-1H-pyrimidin-6-imine?
The IUPAC name of 2-[(3,4-difluorophenyl)methoxy]-5-fluoro-N-(thiophen-2-ylmethyl)-4,5-dihydro-1H-pyrimidin-6-imine (CID 136624431) is 2-[(3,4-difluorophenyl)methoxy]-5-fluoro-N-(thiophen-2-ylmethyl)-4,5-dihydro-1H-pyrimidin-6-imine.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methoxy]-5-fluoro-N-(thiophen-2-ylmethyl)-4,5-dihydro-1H-pyrimidin-6-imine?
The canonical SMILES for 2-[(3,4-difluorophenyl)methoxy]-5-fluoro-N-(thiophen-2-ylmethyl)-4,5-dihydro-1H-pyrimidin-6-imine is Fc1ccc(COC2=NCC(F)/C(=N/Cc3cccs3)N2)cc1F.
What is the InChIKey of 2-[(3,4-difluorophenyl)methoxy]-5-fluoro-N-(thiophen-2-ylmethyl)-4,5-dihydro-1H-pyrimidin-6-imine?
The InChIKey is LWGDFFFVAIEMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3OS/c17-12-4-3-10(6-13(12)18)9-23-16-21-8-14(19)15(22-16)20-7-11-2-1-5-24-11/h1-6,14H,7-9H2,(H,20,21,22).
What are the key properties of 2-[(3,4-difluorophenyl)methoxy]-5-fluoro-N-(thiophen-2-ylmethyl)-4,5-dihydro-1H-pyrimidin-6-imine?
2-[(3,4-difluorophenyl)methoxy]-5-fluoro-N-(thiophen-2-ylmethyl)-4,5-dihydro-1H-pyrimidin-6-imine has a molecular weight of 353.37 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methoxy]-5-fluoro-N-(thiophen-2-ylmethyl)-4,5-dihydro-1H-pyrimidin-6-imine is sourced from PubChem (CID 136624431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).