3-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol

C17H18BrN3OS — CID 84555575

IUPAC3-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
SMILESCCc1sc2ncnc(NCCCO)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C17H18BrN3OS/c1-2-13-14(11-4-6-12(18)7-5-11)15-16(19-8-3-9-22)20-10-21-17(15)23-13/h4-7,10,22H,2-3,8-9H2,1H3,(H,19,20,21)
InChIKeyXOCQDWOFIPIECM-UHFFFAOYSA-N
MW392.32 g/mol
LogP4.48
Rot. Bonds6

About 3-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol

3-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 84555575) has the molecular formula C17H18BrN3OS and a molecular weight of 392.32 g/mol. Its IUPAC name is 3-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID84555575
Molecular FormulaC17H18BrN3OS
Molecular Weight392.32 g/mol
Exact Mass391.04
IUPAC Name3-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
SMILESCCc1sc2ncnc(NCCCO)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C17H18BrN3OS/c1-2-13-14(11-4-6-12(18)7-5-11)15-16(19-8-3-9-22)20-10-21-17(15)23-13/h4-7,10,22H,2-3,8-9H2,1H3,(H,19,20,21)
InChIKeyXOCQDWOFIPIECM-UHFFFAOYSA-N
XLogP4.48
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-bromophenyl)-6-ethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 84555580
5-(4-bromophenyl)-N-(3,5-dichlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
CID 21009866
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-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-amine
CID 84550310
methyl 4-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012251
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-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012353
3-[[6-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
CID 28852711
(2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 155514893
methyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28849922
2-[2-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol
CID 28850591
5-(4-aminophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
CID 69061425

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol (CID 84555575) is 3-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol is CCc1sc2ncnc(NCCCO)c2c1-c1ccc(Br)cc1.
What is the InChIKey of 3-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is XOCQDWOFIPIECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3OS/c1-2-13-14(11-4-6-12(18)7-5-11)15-16(19-8-3-9-22)20-10-21-17(15)23-13/h4-7,10,22H,2-3,8-9H2,1H3,(H,19,20,21).
What are the key properties of 3-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol?
3-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 392.32 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 84555575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).