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

C13H12F3N5OS — CID 66591722

IUPAC2-[[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)[nH]c(Cn3cc(CN)c(C(F)(F)F)n3)nc2s1
InChIInChI=1S/C13H12F3N5OS/c1-6-2-8-11(22)18-9(19-12(8)23-6)5-21-4-7(3-17)10(20-21)13(14,15)16/h2,4H,3,5,17H2,1H3,(H,18,19,22)
InChIKeyGUBKDQNVJACQAK-UHFFFAOYSA-N
MW343.33 g/mol
LogP2.02
Rot. Bonds3

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

2-[[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 66591722) has the molecular formula C13H12F3N5OS and a molecular weight of 343.33 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID66591722
Molecular FormulaC13H12F3N5OS
Molecular Weight343.33 g/mol
Exact Mass343.07
IUPAC Name2-[[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)[nH]c(Cn3cc(CN)c(C(F)(F)F)n3)nc2s1
InChIInChI=1S/C13H12F3N5OS/c1-6-2-8-11(22)18-9(19-12(8)23-6)5-21-4-7(3-17)10(20-21)13(14,15)16/h2,4H,3,5,17H2,1H3,(H,18,19,22)
InChIKeyGUBKDQNVJACQAK-UHFFFAOYSA-N
XLogP2.02
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 66591722) is 2-[[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)[nH]c(Cn3cc(CN)c(C(F)(F)F)n3)nc2s1.
What is the InChIKey of 2-[[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GUBKDQNVJACQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5OS/c1-6-2-8-11(22)18-9(19-12(8)23-6)5-21-4-7(3-17)10(20-21)13(14,15)16/h2,4H,3,5,17H2,1H3,(H,18,19,22).
What are the key properties of 2-[[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 343.33 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 66591722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).