3-(2,2-difluoroethyl)-N-[(1S)-1-phenylethyl]-1,2-dihydropyrimidin-6-imine

C14H17F2N3 — CID 141432534

IUPAC3-(2,2-difluoroethyl)-N-[(1S)-1-phenylethyl]-1,2-dihydropyrimidin-6-imine
SMILESC[C@H](/N=C1\C=CN(CC(F)F)CN1)c1ccccc1
InChIInChI=1S/C14H17F2N3/c1-11(12-5-3-2-4-6-12)18-14-7-8-19(10-17-14)9-13(15)16/h2-8,11,13H,9-10H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyIGCZSMCDOABBRQ-NSHDSACASA-N
MW265.31 g/mol
LogP2.79
Rot. Bonds4

About 3-(2,2-difluoroethyl)-N-[(1S)-1-phenylethyl]-1,2-dihydropyrimidin-6-imine

3-(2,2-difluoroethyl)-N-[(1S)-1-phenylethyl]-1,2-dihydropyrimidin-6-imine (PubChem CID 141432534) has the molecular formula C14H17F2N3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-N-[(1S)-1-phenylethyl]-1,2-dihydropyrimidin-6-imine.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-N-[(1S)-1-phenylethyl]-1,2-dihydropyrimidin-6-imine
PubChem CID141432534
Molecular FormulaC14H17F2N3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-(2,2-difluoroethyl)-N-[(1S)-1-phenylethyl]-1,2-dihydropyrimidin-6-imine
SMILESC[C@H](/N=C1\C=CN(CC(F)F)CN1)c1ccccc1
InChIInChI=1S/C14H17F2N3/c1-11(12-5-3-2-4-6-12)18-14-7-8-19(10-17-14)9-13(15)16/h2-8,11,13H,9-10H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyIGCZSMCDOABBRQ-NSHDSACASA-N
XLogP2.79
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2,2-difluoroethyl)-N-[(1S)-1-phenylethyl]-1,2-dihydropyrimidin-6-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-N-[(1S)-1-phenylethyl]-1,2-dihydropyrimidin-6-imine?
The IUPAC name of 3-(2,2-difluoroethyl)-N-[(1S)-1-phenylethyl]-1,2-dihydropyrimidin-6-imine (CID 141432534) is 3-(2,2-difluoroethyl)-N-[(1S)-1-phenylethyl]-1,2-dihydropyrimidin-6-imine.
What is the SMILES notation for 3-(2,2-difluoroethyl)-N-[(1S)-1-phenylethyl]-1,2-dihydropyrimidin-6-imine?
The canonical SMILES for 3-(2,2-difluoroethyl)-N-[(1S)-1-phenylethyl]-1,2-dihydropyrimidin-6-imine is C[C@H](/N=C1\C=CN(CC(F)F)CN1)c1ccccc1.
What is the InChIKey of 3-(2,2-difluoroethyl)-N-[(1S)-1-phenylethyl]-1,2-dihydropyrimidin-6-imine?
The InChIKey is IGCZSMCDOABBRQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F2N3/c1-11(12-5-3-2-4-6-12)18-14-7-8-19(10-17-14)9-13(15)16/h2-8,11,13H,9-10H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of 3-(2,2-difluoroethyl)-N-[(1S)-1-phenylethyl]-1,2-dihydropyrimidin-6-imine?
3-(2,2-difluoroethyl)-N-[(1S)-1-phenylethyl]-1,2-dihydropyrimidin-6-imine has a molecular weight of 265.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-N-[(1S)-1-phenylethyl]-1,2-dihydropyrimidin-6-imine is sourced from PubChem (CID 141432534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).