N'-(1,3-benzothiazol-2-yl)-N-(6-ethyl-5-fluoropyrimidin-4-yl)ethane-1,2-diamine

C15H16FN5S — CID 133418455

IUPACN'-(1,3-benzothiazol-2-yl)-N-(6-ethyl-5-fluoropyrimidin-4-yl)ethane-1,2-diamine
SMILESCCc1ncnc(NCCNc2nc3ccccc3s2)c1F
InChIInChI=1S/C15H16FN5S/c1-2-10-13(16)14(20-9-19-10)17-7-8-18-15-21-11-5-3-4-6-12(11)22-15/h3-6,9H,2,7-8H2,1H3,(H,18,21)(H,17,19,20)
InChIKeyFWNXDJFDMLNOJR-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.31
Rot. Bonds6

About N'-(1,3-benzothiazol-2-yl)-N-(6-ethyl-5-fluoropyrimidin-4-yl)ethane-1,2-diamine

N'-(1,3-benzothiazol-2-yl)-N-(6-ethyl-5-fluoropyrimidin-4-yl)ethane-1,2-diamine (PubChem CID 133418455) has the molecular formula C15H16FN5S and a molecular weight of 317.39 g/mol. Its IUPAC name is N'-(1,3-benzothiazol-2-yl)-N-(6-ethyl-5-fluoropyrimidin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1,3-benzothiazol-2-yl)-N-(6-ethyl-5-fluoropyrimidin-4-yl)ethane-1,2-diamine
PubChem CID133418455
Molecular FormulaC15H16FN5S
Molecular Weight317.39 g/mol
Exact Mass317.11
IUPAC NameN'-(1,3-benzothiazol-2-yl)-N-(6-ethyl-5-fluoropyrimidin-4-yl)ethane-1,2-diamine
SMILESCCc1ncnc(NCCNc2nc3ccccc3s2)c1F
InChIInChI=1S/C15H16FN5S/c1-2-10-13(16)14(20-9-19-10)17-7-8-18-15-21-11-5-3-4-6-12(11)22-15/h3-6,9H,2,7-8H2,1H3,(H,18,21)(H,17,19,20)
InChIKeyFWNXDJFDMLNOJR-UHFFFAOYSA-N
XLogP3.31
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
4-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-phenylbutan-2-ol
CID 133495880
N'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine
CID 37105021
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486728
N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 47446323
N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 103603190
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
CID 120703645
3-(1,3-benzothiazol-2-ylamino)propane-1-thiol
CID 101455251
N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine
CID 47370704
6-ethyl-5-fluoro-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine
CID 103879890
N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-propylethane-1,2-diamine
CID 103721021

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzothiazol-2-yl)-N-(6-ethyl-5-fluoropyrimidin-4-yl)ethane-1,2-diamine?
The IUPAC name of N'-(1,3-benzothiazol-2-yl)-N-(6-ethyl-5-fluoropyrimidin-4-yl)ethane-1,2-diamine (CID 133418455) is N'-(1,3-benzothiazol-2-yl)-N-(6-ethyl-5-fluoropyrimidin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(1,3-benzothiazol-2-yl)-N-(6-ethyl-5-fluoropyrimidin-4-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(1,3-benzothiazol-2-yl)-N-(6-ethyl-5-fluoropyrimidin-4-yl)ethane-1,2-diamine is CCc1ncnc(NCCNc2nc3ccccc3s2)c1F.
What is the InChIKey of N'-(1,3-benzothiazol-2-yl)-N-(6-ethyl-5-fluoropyrimidin-4-yl)ethane-1,2-diamine?
The InChIKey is FWNXDJFDMLNOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5S/c1-2-10-13(16)14(20-9-19-10)17-7-8-18-15-21-11-5-3-4-6-12(11)22-15/h3-6,9H,2,7-8H2,1H3,(H,18,21)(H,17,19,20).
What are the key properties of N'-(1,3-benzothiazol-2-yl)-N-(6-ethyl-5-fluoropyrimidin-4-yl)ethane-1,2-diamine?
N'-(1,3-benzothiazol-2-yl)-N-(6-ethyl-5-fluoropyrimidin-4-yl)ethane-1,2-diamine has a molecular weight of 317.39 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzothiazol-2-yl)-N-(6-ethyl-5-fluoropyrimidin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 133418455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).