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

C21H14F3N5OS — CID 86574200

IUPAC4-[2-[6-methyl-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(C(F)(F)F)nc2)NC(=O)N1
InChIInChI=1S/C21H14F3N5OS/c1-11-17(19-28-15(10-31-19)13-4-2-12(8-25)3-5-13)18(29-20(30)27-11)14-6-7-16(26-9-14)21(22,23)24/h2-7,9-10,18H,1H3,(H2,27,29,30)
InChIKeyRQFGTQYGSSLMTG-UHFFFAOYSA-N
MW441.44 g/mol
LogP4.88
Rot. Bonds3

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

4-[2-[6-methyl-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 86574200) has the molecular formula C21H14F3N5OS and a molecular weight of 441.44 g/mol. Its IUPAC name is 4-[2-[6-methyl-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[6-methyl-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID86574200
Molecular FormulaC21H14F3N5OS
Molecular Weight441.44 g/mol
Exact Mass441.09
IUPAC Name4-[2-[6-methyl-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(C(F)(F)F)nc2)NC(=O)N1
InChIInChI=1S/C21H14F3N5OS/c1-11-17(19-28-15(10-31-19)13-4-2-12(8-25)3-5-13)18(29-20(30)27-11)14-6-7-16(26-9-14)21(22,23)24/h2-7,9-10,18H,1H3,(H2,27,29,30)
InChIKeyRQFGTQYGSSLMTG-UHFFFAOYSA-N
XLogP4.88
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.88
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-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[6-methyl-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 86574200) is 4-[2-[6-methyl-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-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-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[6-methyl-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(C(F)(F)F)nc2)NC(=O)N1.
What is the InChIKey of 4-[2-[6-methyl-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is RQFGTQYGSSLMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5OS/c1-11-17(19-28-15(10-31-19)13-4-2-12(8-25)3-5-13)18(29-20(30)27-11)14-6-7-16(26-9-14)21(22,23)24/h2-7,9-10,18H,1H3,(H2,27,29,30).
What are the key properties of 4-[2-[6-methyl-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[6-methyl-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 441.44 g/mol, XLogP of 4.88, 3 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-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 86574200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).