4-[2-[6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

C22H15F3N4O2S — CID 71505356

IUPAC4-[2-[6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(OC(F)(F)F)cc2)NC(=O)N1
InChIInChI=1S/C22H15F3N4O2S/c1-12-18(20-28-17(11-32-20)14-4-2-13(10-26)3-5-14)19(29-21(30)27-12)15-6-8-16(9-7-15)31-22(23,24)25/h2-9,11,19H,1H3,(H2,27,29,30)
InChIKeyXHOQQFHNBRPRPV-UHFFFAOYSA-N
MW456.45 g/mol
LogP5.37
Rot. Bonds4

About 4-[2-[6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 71505356) has the molecular formula C22H15F3N4O2S and a molecular weight of 456.45 g/mol. Its IUPAC name is 4-[2-[6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID71505356
Molecular FormulaC22H15F3N4O2S
Molecular Weight456.45 g/mol
Exact Mass456.09
IUPAC Name4-[2-[6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(OC(F)(F)F)cc2)NC(=O)N1
InChIInChI=1S/C22H15F3N4O2S/c1-12-18(20-28-17(11-32-20)14-4-2-13(10-26)3-5-14)19(29-21(30)27-12)15-6-8-16(9-7-15)31-22(23,24)25/h2-9,11,19H,1H3,(H2,27,29,30)
InChIKeyXHOQQFHNBRPRPV-UHFFFAOYSA-N
XLogP5.37
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 71505356) is 4-[2-[6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(OC(F)(F)F)cc2)NC(=O)N1.
What is the InChIKey of 4-[2-[6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is XHOQQFHNBRPRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2S/c1-12-18(20-28-17(11-32-20)14-4-2-13(10-26)3-5-14)19(29-21(30)27-12)15-6-8-16(9-7-15)31-22(23,24)25/h2-9,11,19H,1H3,(H2,27,29,30).
What are the key properties of 4-[2-[6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 456.45 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 71505356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).