3-propan-2-yl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,2-dihydropyrimidin-6-imine

C15H18F3N3 — CID 141432535

IUPAC3-propan-2-yl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,2-dihydropyrimidin-6-imine
SMILESCC(C)N1C=C/C(=N\[C@H](c2ccccc2)C(F)(F)F)NC1
InChIInChI=1S/C15H18F3N3/c1-11(2)21-9-8-13(19-10-21)20-14(15(16,17)18)12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3,(H,19,20)/t14-/m1/s1
InChIKeyCTFWZHCOEACLBZ-CQSZACIVSA-N
MW297.32 g/mol
LogP3.47
Rot. Bonds3

About 3-propan-2-yl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,2-dihydropyrimidin-6-imine

3-propan-2-yl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,2-dihydropyrimidin-6-imine (PubChem CID 141432535) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 3-propan-2-yl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,2-dihydropyrimidin-6-imine.

Molecular Properties

Compound Name3-propan-2-yl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,2-dihydropyrimidin-6-imine
PubChem CID141432535
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC Name3-propan-2-yl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,2-dihydropyrimidin-6-imine
SMILESCC(C)N1C=C/C(=N\[C@H](c2ccccc2)C(F)(F)F)NC1
InChIInChI=1S/C15H18F3N3/c1-11(2)21-9-8-13(19-10-21)20-14(15(16,17)18)12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3,(H,19,20)/t14-/m1/s1
InChIKeyCTFWZHCOEACLBZ-CQSZACIVSA-N
XLogP3.47
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-propan-2-yl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,2-dihydropyrimidin-6-imine?
The IUPAC name of 3-propan-2-yl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,2-dihydropyrimidin-6-imine (CID 141432535) is 3-propan-2-yl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,2-dihydropyrimidin-6-imine.
What is the SMILES notation for 3-propan-2-yl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,2-dihydropyrimidin-6-imine?
The canonical SMILES for 3-propan-2-yl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,2-dihydropyrimidin-6-imine is CC(C)N1C=C/C(=N\[C@H](c2ccccc2)C(F)(F)F)NC1.
What is the InChIKey of 3-propan-2-yl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,2-dihydropyrimidin-6-imine?
The InChIKey is CTFWZHCOEACLBZ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-11(2)21-9-8-13(19-10-21)20-14(15(16,17)18)12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3,(H,19,20)/t14-/m1/s1.
What are the key properties of 3-propan-2-yl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,2-dihydropyrimidin-6-imine?
3-propan-2-yl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,2-dihydropyrimidin-6-imine has a molecular weight of 297.32 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,2-dihydropyrimidin-6-imine is sourced from PubChem (CID 141432535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).