6-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C12H12F3N5OS — CID 135943762

IUPAC6-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1ncc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)s1
InChIInChI=1S/C12H12F3N5OS/c13-12(14,15)10-18-8-1-2-20(5-7(8)9(21)19-10)4-6-3-17-11(16)22-6/h3H,1-2,4-5H2,(H2,16,17)(H,18,19,21)
InChIKeyUNIMYNHFMBVAEK-UHFFFAOYSA-N
MW331.32 g/mol
LogP1.39
Rot. Bonds2

About 6-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135943762) has the molecular formula C12H12F3N5OS and a molecular weight of 331.32 g/mol. Its IUPAC name is 6-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135943762
Molecular FormulaC12H12F3N5OS
Molecular Weight331.32 g/mol
Exact Mass331.07
IUPAC Name6-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1ncc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)s1
InChIInChI=1S/C12H12F3N5OS/c13-12(14,15)10-18-8-1-2-20(5-7(8)9(21)19-10)4-6-3-17-11(16)22-6/h3H,1-2,4-5H2,(H2,16,17)(H,18,19,21)
InChIKeyUNIMYNHFMBVAEK-UHFFFAOYSA-N
XLogP1.39
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135943762) is 6-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1ncc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)s1.
What is the InChIKey of 6-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is UNIMYNHFMBVAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5OS/c13-12(14,15)10-18-8-1-2-20(5-7(8)9(21)19-10)4-6-3-17-11(16)22-6/h3H,1-2,4-5H2,(H2,16,17)(H,18,19,21).
What are the key properties of 6-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 331.32 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135943762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).