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

C13H11BrF3N3OS — CID 135861117

IUPAC6-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1cc(Br)cs1)CC2
InChIInChI=1S/C13H11BrF3N3OS/c14-7-3-8(22-6-7)4-20-2-1-10-9(5-20)11(21)19-12(18-10)13(15,16)17/h3,6H,1-2,4-5H2,(H,18,19,21)
InChIKeyAJQVBZCEWYSOAG-UHFFFAOYSA-N
MW394.22 g/mol
LogP3.17
Rot. Bonds2

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

6-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861117) has the molecular formula C13H11BrF3N3OS and a molecular weight of 394.22 g/mol. Its IUPAC name is 6-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861117
Molecular FormulaC13H11BrF3N3OS
Molecular Weight394.22 g/mol
Exact Mass392.98
IUPAC Name6-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1cc(Br)cs1)CC2
InChIInChI=1S/C13H11BrF3N3OS/c14-7-3-8(22-6-7)4-20-2-1-10-9(5-20)11(21)19-12(18-10)13(15,16)17/h3,6H,1-2,4-5H2,(H,18,19,21)
InChIKeyAJQVBZCEWYSOAG-UHFFFAOYSA-N
XLogP3.17
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861117) is 6-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1cc(Br)cs1)CC2.
What is the InChIKey of 6-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AJQVBZCEWYSOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3OS/c14-7-3-8(22-6-7)4-20-2-1-10-9(5-20)11(21)19-12(18-10)13(15,16)17/h3,6H,1-2,4-5H2,(H,18,19,21).
What are the key properties of 6-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 394.22 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).