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

C16H18F3N3O — CID 135966358

IUPAC2-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCN(C)Cc1ccc(-c2nc(C(F)(F)F)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C16H18F3N3O/c1-4-22(3)9-11-5-7-12(8-6-11)14-20-13(16(17,18)19)10(2)15(23)21-14/h5-8H,4,9H2,1-3H3,(H,20,21,23)
InChIKeyNVWHFGLSRRCTFO-UHFFFAOYSA-N
MW325.33 g/mol
LogP3.22
Rot. Bonds4

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

2-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135966358) has the molecular formula C16H18F3N3O and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135966358
Molecular FormulaC16H18F3N3O
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name2-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCN(C)Cc1ccc(-c2nc(C(F)(F)F)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C16H18F3N3O/c1-4-22(3)9-11-5-7-12(8-6-11)14-20-13(16(17,18)19)10(2)15(23)21-14/h5-8H,4,9H2,1-3H3,(H,20,21,23)
InChIKeyNVWHFGLSRRCTFO-UHFFFAOYSA-N
XLogP3.22
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Xav-939
CID 135418940
6-Methyl-2-phenylpyrimidin-4-ol
CID 135448999
6-Methyl-2-(4-(trifluoromethyl)phenyl)pyrimidin-4-ol
CID 135435537
5-Methyl-2,6-diphenyl-4-pyrimidinol
CID 135401354
4-Hydroxy-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 135410007
6-(Nonafluorobutyl)-2-phenylpyrimidin-4(3H)-one
CID 135446520
2-Phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 135578165
6-Methyl-5-(2-methylprop-2-en-1-yl)-2-phenylpyrimidin-4-ol
CID 135449249
2-(4-(Trifluoromethyl)phenyl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
CID 135741330
2-(4-Methylphenyl)-6-(trifluoromethyl)-4-pyrimidinol
CID 135406355
6-Benzyl-2-phenyl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135466479
6-benzyl-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 135472211

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135966358) is 2-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is CCN(C)Cc1ccc(-c2nc(C(F)(F)F)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is NVWHFGLSRRCTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O/c1-4-22(3)9-11-5-7-12(8-6-11)14-20-13(16(17,18)19)10(2)15(23)21-14/h5-8H,4,9H2,1-3H3,(H,20,21,23).
What are the key properties of 2-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 325.33 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135966358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).