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

C24H19F3N4OS — CID 70127339

IUPAC3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@H](c2ccc(C(F)(F)F)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C24H19F3N4OS/c1-23(19-11-17(13-33-19)16-5-3-4-14(10-16)12-28)20(21(32)31(2)22(29)30-23)15-6-8-18(9-7-15)24(25,26)27/h3-11,13,20H,1-2H3,(H2,29,30)/t20-,23+/m0/s1
InChIKeyUKHHYBKRZGQHCS-NZQKXSOJSA-N
MW468.50 g/mol
LogP5.09
Rot. Bonds3

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

3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 70127339) has the molecular formula C24H19F3N4OS and a molecular weight of 468.50 g/mol. Its IUPAC name is 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID70127339
Molecular FormulaC24H19F3N4OS
Molecular Weight468.50 g/mol
Exact Mass468.12
IUPAC Name3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@H](c2ccc(C(F)(F)F)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C24H19F3N4OS/c1-23(19-11-17(13-33-19)16-5-3-4-14(10-16)12-28)20(21(32)31(2)22(29)30-23)15-6-8-18(9-7-15)24(25,26)27/h3-11,13,20H,1-2H3,(H2,29,30)/t20-,23+/m0/s1
InChIKeyUKHHYBKRZGQHCS-NZQKXSOJSA-N
XLogP5.09
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 70127339) is 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)[C@H](c2ccc(C(F)(F)F)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is UKHHYBKRZGQHCS-NZQKXSOJSA-N. The full InChI is InChI=1S/C24H19F3N4OS/c1-23(19-11-17(13-33-19)16-5-3-4-14(10-16)12-28)20(21(32)31(2)22(29)30-23)15-6-8-18(9-7-15)24(25,26)27/h3-11,13,20H,1-2H3,(H2,29,30)/t20-,23+/m0/s1.
What are the key properties of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 468.50 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 70127339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).