5-(4-bromophenyl)-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine

C20H15BrN4O2S — CID 21012353

IUPAC5-(4-bromophenyl)-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCc1sc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C20H15BrN4O2S/c1-2-16-17(12-6-8-13(21)9-7-12)18-19(22-11-23-20(18)28-16)24-14-4-3-5-15(10-14)25(26)27/h3-11H,2H2,1H3,(H,22,23,24)
InChIKeyFQIGUDOUVRMIGL-UHFFFAOYSA-N
MW455.34 g/mol
LogP6.34
Rot. Bonds5

About 5-(4-bromophenyl)-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine

5-(4-bromophenyl)-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 21012353) has the molecular formula C20H15BrN4O2S and a molecular weight of 455.34 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID21012353
Molecular FormulaC20H15BrN4O2S
Molecular Weight455.34 g/mol
Exact Mass454.01
IUPAC Name5-(4-bromophenyl)-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCc1sc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C20H15BrN4O2S/c1-2-16-17(12-6-8-13(21)9-7-12)18-19(22-11-23-20(18)28-16)24-14-4-3-5-15(10-14)25(26)27/h3-11H,2H2,1H3,(H,22,23,24)
InChIKeyFQIGUDOUVRMIGL-UHFFFAOYSA-N
XLogP6.34
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.34
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-(4-bromophenyl)-N-(3,5-dichlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
CID 21009866
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-nitrophenyl)acetamide
CID 23410152
methyl 4-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012251
5-(4-bromophenyl)-6-ethyl-N-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-amine
CID 84550310
5-(4-bromophenyl)-6-ethyl-N-(2H-tetrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
CID 84550311
5-(4-bromophenyl)-6-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21011976
5-(4-bromophenyl)-6-ethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 84555580
N-[3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011874
3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile
CID 21010497
3-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
CID 84555575
(7S)-7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1412544
7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 20999340

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine (CID 21012353) is 5-(4-bromophenyl)-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine is CCc1sc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is FQIGUDOUVRMIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O2S/c1-2-16-17(12-6-8-13(21)9-7-12)18-19(22-11-23-20(18)28-16)24-14-4-3-5-15(10-14)25(26)27/h3-11H,2H2,1H3,(H,22,23,24).
What are the key properties of 5-(4-bromophenyl)-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
5-(4-bromophenyl)-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 455.34 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21012353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).