4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine

C17H13ClF3N5O2S — CID 112814914

IUPAC4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C17H13ClF3N5O2S/c18-12-8-13(14(26(27)28)7-11(12)17(19,20)21)24-2-4-25(5-3-24)15-10-1-6-29-16(10)23-9-22-15/h1,6-9H,2-5H2
InChIKeyFDZVHTDKNHFBCO-UHFFFAOYSA-N
MW443.84 g/mol
LogP4.60
Rot. Bonds3

About 4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine

4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 112814914) has the molecular formula C17H13ClF3N5O2S and a molecular weight of 443.84 g/mol. Its IUPAC name is 4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID112814914
Molecular FormulaC17H13ClF3N5O2S
Molecular Weight443.84 g/mol
Exact Mass443.04
IUPAC Name4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C17H13ClF3N5O2S/c18-12-8-13(14(26(27)28)7-11(12)17(19,20)21)24-2-4-25(5-3-24)15-10-1-6-29-16(10)23-9-22-15/h1,6-9H,2-5H2
InChIKeyFDZVHTDKNHFBCO-UHFFFAOYSA-N
XLogP4.60
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
CID 35885094
(5-methylsulfanyl-2-nitrophenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814637
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 3986576
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine
CID 24606737
4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 133350757
4-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 133433651
1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 133285407
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 26448864
4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 133276236
4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 163343513
4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 52864203
4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
CID 9108134

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine (CID 112814914) is 4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine is O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is FDZVHTDKNHFBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O2S/c18-12-8-13(14(26(27)28)7-11(12)17(19,20)21)24-2-4-25(5-3-24)15-10-1-6-29-16(10)23-9-22-15/h1,6-9H,2-5H2.
What are the key properties of 4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 443.84 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 112814914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).