5-methyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C17H18F3N3OS — CID 135987057

IUPAC5-methyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1c(C(F)(F)F)nc(-c2ccc(CN3CCSCC3)cc2)[nH]c1=O
InChIInChI=1S/C17H18F3N3OS/c1-11-14(17(18,19)20)21-15(22-16(11)24)13-4-2-12(3-5-13)10-23-6-8-25-9-7-23/h2-5H,6-10H2,1H3,(H,21,22,24)
InChIKeyRWFBLQNKLRGHTJ-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.31
Rot. Bonds3

About 5-methyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-methyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135987057) has the molecular formula C17H18F3N3OS and a molecular weight of 369.41 g/mol. Its IUPAC name is 5-methyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135987057
Molecular FormulaC17H18F3N3OS
Molecular Weight369.41 g/mol
Exact Mass369.11
IUPAC Name5-methyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1c(C(F)(F)F)nc(-c2ccc(CN3CCSCC3)cc2)[nH]c1=O
InChIInChI=1S/C17H18F3N3OS/c1-11-14(17(18,19)20)21-15(22-16(11)24)13-4-2-12(3-5-13)10-23-6-8-25-9-7-23/h2-5H,6-10H2,1H3,(H,21,22,24)
InChIKeyRWFBLQNKLRGHTJ-UHFFFAOYSA-N
XLogP3.31
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-methyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135987057) is 5-methyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1c(C(F)(F)F)nc(-c2ccc(CN3CCSCC3)cc2)[nH]c1=O.
What is the InChIKey of 5-methyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is RWFBLQNKLRGHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3OS/c1-11-14(17(18,19)20)21-15(22-16(11)24)13-4-2-12(3-5-13)10-23-6-8-25-9-7-23/h2-5H,6-10H2,1H3,(H,21,22,24).
What are the key properties of 5-methyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-methyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 369.41 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135987057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).