2-[(benzylamino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid

C20H18F3N5O3S — CID 136603459

IUPAC2-[(benzylamino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1[nH]ncc1-c1cc2nc(CNCc3ccccc3)[nH]c(=O)c2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N5OS.C2HF3O2/c1-11-13(9-20-23-11)15-7-14-17(25-15)18(24)22-16(21-14)10-19-8-12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-7,9,19H,8,10H2,1H3,(H,20,23)(H,21,22,24);(H,6,7)
InChIKeyIMXHCSONHOWBMK-UHFFFAOYSA-N
MW465.46 g/mol
LogP3.61
Rot. Bonds5

About 2-[(benzylamino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid

2-[(benzylamino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 136603459) has the molecular formula C20H18F3N5O3S and a molecular weight of 465.46 g/mol. Its IUPAC name is 2-[(benzylamino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(benzylamino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
PubChem CID136603459
Molecular FormulaC20H18F3N5O3S
Molecular Weight465.46 g/mol
Exact Mass465.11
IUPAC Name2-[(benzylamino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1[nH]ncc1-c1cc2nc(CNCc3ccccc3)[nH]c(=O)c2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N5OS.C2HF3O2/c1-11-13(9-20-23-11)15-7-14-17(25-15)18(24)22-16(21-14)10-19-8-12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-7,9,19H,8,10H2,1H3,(H,20,23)(H,21,22,24);(H,6,7)
InChIKeyIMXHCSONHOWBMK-UHFFFAOYSA-N
XLogP3.61
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(benzylamino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(benzylamino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid (CID 136603459) is 2-[(benzylamino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(benzylamino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(benzylamino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid is Cc1[nH]ncc1-c1cc2nc(CNCc3ccccc3)[nH]c(=O)c2s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(benzylamino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is IMXHCSONHOWBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS.C2HF3O2/c1-11-13(9-20-23-11)15-7-14-17(25-15)18(24)22-16(21-14)10-19-8-12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-7,9,19H,8,10H2,1H3,(H,20,23)(H,21,22,24);(H,6,7).
What are the key properties of 2-[(benzylamino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
2-[(benzylamino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 465.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(benzylamino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136603459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).