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

C14H15F3N4OS — CID 46871772

IUPAC1,2-dimethyl-6-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1[nH]ncc1-c1cc2c(s1)C(=O)NC(C)(CC(F)(F)F)N2C
InChIInChI=1S/C14H15F3N4OS/c1-7-8(5-18-20-7)10-4-9-11(23-10)12(22)19-13(2,21(9)3)6-14(15,16)17/h4-5H,6H2,1-3H3,(H,18,20)(H,19,22)
InChIKeyLAEWHBYAMHWQBY-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.29
Rot. Bonds2

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

1,2-dimethyl-6-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 46871772) has the molecular formula C14H15F3N4OS and a molecular weight of 344.36 g/mol. Its IUPAC name is 1,2-dimethyl-6-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name1,2-dimethyl-6-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID46871772
Molecular FormulaC14H15F3N4OS
Molecular Weight344.36 g/mol
Exact Mass344.09
IUPAC Name1,2-dimethyl-6-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1[nH]ncc1-c1cc2c(s1)C(=O)NC(C)(CC(F)(F)F)N2C
InChIInChI=1S/C14H15F3N4OS/c1-7-8(5-18-20-7)10-4-9-11(23-10)12(22)19-13(2,21(9)3)6-14(15,16)17/h4-5H,6H2,1-3H3,(H,18,20)(H,19,22)
InChIKeyLAEWHBYAMHWQBY-UHFFFAOYSA-N
XLogP3.29
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-6-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 1,2-dimethyl-6-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 46871772) is 1,2-dimethyl-6-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 1,2-dimethyl-6-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 1,2-dimethyl-6-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3H-thieno[3,2-d]pyrimidin-4-one is Cc1[nH]ncc1-c1cc2c(s1)C(=O)NC(C)(CC(F)(F)F)N2C.
What is the InChIKey of 1,2-dimethyl-6-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is LAEWHBYAMHWQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4OS/c1-7-8(5-18-20-7)10-4-9-11(23-10)12(22)19-13(2,21(9)3)6-14(15,16)17/h4-5H,6H2,1-3H3,(H,18,20)(H,19,22).
What are the key properties of 1,2-dimethyl-6-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
1,2-dimethyl-6-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 344.36 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-6-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46871772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).