4-[4-(dimethylamino)phenyl]sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one

C19H16F3N3OS — CID 4042048

IUPAC4-[4-(dimethylamino)phenyl]sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCN(C)c1ccc(Sc2nc(-c3ccccc3)[nH]c(=O)c2C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3OS/c1-25(2)13-8-10-14(11-9-13)27-18-15(19(20,21)22)17(26)23-16(24-18)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,23,24,26)
InChIKeyYDXGJFZHOWLHFD-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.67
Rot. Bonds4

About 4-[4-(dimethylamino)phenyl]sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one

4-[4-(dimethylamino)phenyl]sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 4042048) has the molecular formula C19H16F3N3OS and a molecular weight of 391.42 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID4042048
Molecular FormulaC19H16F3N3OS
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name4-[4-(dimethylamino)phenyl]sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCN(C)c1ccc(Sc2nc(-c3ccccc3)[nH]c(=O)c2C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3OS/c1-25(2)13-8-10-14(11-9-13)27-18-15(19(20,21)22)17(26)23-16(24-18)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,23,24,26)
InChIKeyYDXGJFZHOWLHFD-UHFFFAOYSA-N
XLogP4.67
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(dimethylamino)phenyl]sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one (CID 4042048) is 4-[4-(dimethylamino)phenyl]sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one is CN(C)c1ccc(Sc2nc(-c3ccccc3)[nH]c(=O)c2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is YDXGJFZHOWLHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3OS/c1-25(2)13-8-10-14(11-9-13)27-18-15(19(20,21)22)17(26)23-16(24-18)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,23,24,26).
What are the key properties of 4-[4-(dimethylamino)phenyl]sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
4-[4-(dimethylamino)phenyl]sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 391.42 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 4042048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).