3-[5-[2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile

C23H18F3N5OS — CID 70131656

IUPAC3-[5-[2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
SMILESCN1C(=O)C(c2ccc(C(F)(F)F)cn2)C(C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N
InChIInChI=1S/C23H18F3N5OS/c1-22(18-9-8-17(33-18)14-5-3-4-13(10-14)11-27)19(20(32)31(2)21(28)30-22)16-7-6-15(12-29-16)23(24,25)26/h3-10,12,19H,1-2H3,(H2,28,30)
InChIKeyKMPWTCBXJHFIFE-UHFFFAOYSA-N
MW469.49 g/mol
LogP4.49
Rot. Bonds3

About 3-[5-[2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile

3-[5-[2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile (PubChem CID 70131656) has the molecular formula C23H18F3N5OS and a molecular weight of 469.49 g/mol. Its IUPAC name is 3-[5-[2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
PubChem CID70131656
Molecular FormulaC23H18F3N5OS
Molecular Weight469.49 g/mol
Exact Mass469.12
IUPAC Name3-[5-[2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
SMILESCN1C(=O)C(c2ccc(C(F)(F)F)cn2)C(C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N
InChIInChI=1S/C23H18F3N5OS/c1-22(18-9-8-17(33-18)14-5-3-4-13(10-14)11-27)19(20(32)31(2)21(28)30-22)16-7-6-15(12-29-16)23(24,25)26/h3-10,12,19H,1-2H3,(H2,28,30)
InChIKeyKMPWTCBXJHFIFE-UHFFFAOYSA-N
XLogP4.49
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile?
The IUPAC name of 3-[5-[2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile (CID 70131656) is 3-[5-[2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile is CN1C(=O)C(c2ccc(C(F)(F)F)cn2)C(C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N.
What is the InChIKey of 3-[5-[2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile?
The InChIKey is KMPWTCBXJHFIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5OS/c1-22(18-9-8-17(33-18)14-5-3-4-13(10-14)11-27)19(20(32)31(2)21(28)30-22)16-7-6-15(12-29-16)23(24,25)26/h3-10,12,19H,1-2H3,(H2,28,30).
What are the key properties of 3-[5-[2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile?
3-[5-[2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile has a molecular weight of 469.49 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile is sourced from PubChem (CID 70131656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).