2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C19H15F3N4O2S — CID 66591623

IUPAC2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(Cn3cc(CO)c(C(F)(F)F)n3)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C19H15F3N4O2S/c1-10-14(11-5-3-2-4-6-11)15-17(28)23-13(24-18(15)29-10)8-26-7-12(9-27)16(25-26)19(20,21)22/h2-7,27H,8-9H2,1H3,(H,23,24,28)
InChIKeyWYOVNJUSBXFGTG-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.72
Rot. Bonds4

About 2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 66591623) has the molecular formula C19H15F3N4O2S and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID66591623
Molecular FormulaC19H15F3N4O2S
Molecular Weight420.42 g/mol
Exact Mass420.09
IUPAC Name2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(Cn3cc(CO)c(C(F)(F)F)n3)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C19H15F3N4O2S/c1-10-14(11-5-3-2-4-6-11)15-17(28)23-13(24-18(15)29-10)8-26-7-12(9-27)16(25-26)19(20,21)22/h2-7,27H,8-9H2,1H3,(H,23,24,28)
InChIKeyWYOVNJUSBXFGTG-UHFFFAOYSA-N
XLogP3.72
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(hydroxymethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167800748
2-[[4,4-bis(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167880708
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60518556
6-methyl-5-(4-methylphenyl)-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 31338842
2-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167813649
2-(2,6-difluorophenyl)-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889421
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 44639673
5-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 52553850
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 7575482
2-[[ethyl(2-hydroxyethyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 31994407
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40861242
2-[[4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167817418

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 66591623) is 2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(Cn3cc(CO)c(C(F)(F)F)n3)[nH]c(=O)c2c1-c1ccccc1.
What is the InChIKey of 2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WYOVNJUSBXFGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2S/c1-10-14(11-5-3-2-4-6-11)15-17(28)23-13(24-18(15)29-10)8-26-7-12(9-27)16(25-26)19(20,21)22/h2-7,27H,8-9H2,1H3,(H,23,24,28).
What are the key properties of 2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 420.42 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 66591623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).