4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

C14H13F3N2OS — CID 135545012

IUPAC4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESCCSCc1cc(=O)[nH]c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H13F3N2OS/c1-2-21-8-11-7-12(20)19-13(18-11)9-3-5-10(6-4-9)14(15,16)17/h3-7H,2,8H2,1H3,(H,18,19,20)
InChIKeyDXLLCFGZOSNQHT-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.71
Rot. Bonds4

About 4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (PubChem CID 135545012) has the molecular formula C14H13F3N2OS and a molecular weight of 314.33 g/mol. Its IUPAC name is 4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
PubChem CID135545012
Molecular FormulaC14H13F3N2OS
Molecular Weight314.33 g/mol
Exact Mass314.07
IUPAC Name4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESCCSCc1cc(=O)[nH]c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H13F3N2OS/c1-2-21-8-11-7-12(20)19-13(18-11)9-3-5-10(6-4-9)14(15,16)17/h3-7H,2,8H2,1H3,(H,18,19,20)
InChIKeyDXLLCFGZOSNQHT-UHFFFAOYSA-N
XLogP3.71
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.71
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
6-Methyl-2-(3-methylphenyl)pyrimidin-4-ol
CID 135472983
4-Hydroxy-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 135410007
6-(Nonafluorobutyl)-2-phenylpyrimidin-4(3H)-one
CID 135446520
2-(4-(Trifluoromethyl)phenyl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
CID 135741330
2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-3H-thiopyrano[3,2-D]pyrimidin-4(6H)-one
CID 135741892
2-[4-(Trifluoromethyl)phenyl]-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-4-one
CID 136244504
2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-3H-thiopyrano[4,3-d]pyrimidine-4,5-dione
CID 137637696
2-(4-Methylphenyl)-6-(trifluoromethyl)-4-pyrimidinol
CID 135406355
6-(Methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-ol
CID 135418995

Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (CID 135545012) is 4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is CCSCc1cc(=O)[nH]c(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is DXLLCFGZOSNQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2OS/c1-2-21-8-11-7-12(20)19-13(18-11)9-3-5-10(6-4-9)14(15,16)17/h3-7H,2,8H2,1H3,(H,18,19,20).
What are the key properties of 4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 314.33 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135545012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).