2-(dimethylamino)-4-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one

C17H18F3N3O3 — CID 159514074

IUPAC2-(dimethylamino)-4-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
SMILESCN(C)c1nc(C(=O)CC(CO)c2ccc(C(F)(F)F)cc2)cc(=O)[nH]1
InChIInChI=1S/C17H18F3N3O3/c1-23(2)16-21-13(8-15(26)22-16)14(25)7-11(9-24)10-3-5-12(6-4-10)17(18,19)20/h3-6,8,11,24H,7,9H2,1-2H3,(H,21,22,26)
InChIKeyMAYNYBGUTHAHCB-UHFFFAOYSA-N
MW369.34 g/mol
LogP2.20
Rot. Bonds6

About 2-(dimethylamino)-4-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one

2-(dimethylamino)-4-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one (PubChem CID 159514074) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is 2-(dimethylamino)-4-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(dimethylamino)-4-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
PubChem CID159514074
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name2-(dimethylamino)-4-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
SMILESCN(C)c1nc(C(=O)CC(CO)c2ccc(C(F)(F)F)cc2)cc(=O)[nH]1
InChIInChI=1S/C17H18F3N3O3/c1-23(2)16-21-13(8-15(26)22-16)14(25)7-11(9-24)10-3-5-12(6-4-10)17(18,19)20/h3-6,8,11,24H,7,9H2,1-2H3,(H,21,22,26)
InChIKeyMAYNYBGUTHAHCB-UHFFFAOYSA-N
XLogP2.20
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(dimethylamino)-4-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one (CID 159514074) is 2-(dimethylamino)-4-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(dimethylamino)-4-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(dimethylamino)-4-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one is CN(C)c1nc(C(=O)CC(CO)c2ccc(C(F)(F)F)cc2)cc(=O)[nH]1.
What is the InChIKey of 2-(dimethylamino)-4-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The InChIKey is MAYNYBGUTHAHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-23(2)16-21-13(8-15(26)22-16)14(25)7-11(9-24)10-3-5-12(6-4-10)17(18,19)20/h3-6,8,11,24H,7,9H2,1-2H3,(H,21,22,26).
What are the key properties of 2-(dimethylamino)-4-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
2-(dimethylamino)-4-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one has a molecular weight of 369.34 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 159514074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).