N-(6-benzyl-2-fluoropyrimidin-4-yl)-6-bromo-1,3-benzothiazol-2-amine

C18H12BrFN4S — CID 87070718

IUPACN-(6-benzyl-2-fluoropyrimidin-4-yl)-6-bromo-1,3-benzothiazol-2-amine
SMILESFc1nc(Cc2ccccc2)cc(Nc2nc3ccc(Br)cc3s2)n1
InChIInChI=1S/C18H12BrFN4S/c19-12-6-7-14-15(9-12)25-18(22-14)24-16-10-13(21-17(20)23-16)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2,(H,21,22,23,24)
InChIKeyZGKAUGVUSNFDKH-UHFFFAOYSA-N
MW415.29 g/mol
LogP5.32
Rot. Bonds4

About N-(6-benzyl-2-fluoropyrimidin-4-yl)-6-bromo-1,3-benzothiazol-2-amine

N-(6-benzyl-2-fluoropyrimidin-4-yl)-6-bromo-1,3-benzothiazol-2-amine (PubChem CID 87070718) has the molecular formula C18H12BrFN4S and a molecular weight of 415.29 g/mol. Its IUPAC name is N-(6-benzyl-2-fluoropyrimidin-4-yl)-6-bromo-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(6-benzyl-2-fluoropyrimidin-4-yl)-6-bromo-1,3-benzothiazol-2-amine
PubChem CID87070718
Molecular FormulaC18H12BrFN4S
Molecular Weight415.29 g/mol
Exact Mass414.00
IUPAC NameN-(6-benzyl-2-fluoropyrimidin-4-yl)-6-bromo-1,3-benzothiazol-2-amine
SMILESFc1nc(Cc2ccccc2)cc(Nc2nc3ccc(Br)cc3s2)n1
InChIInChI=1S/C18H12BrFN4S/c19-12-6-7-14-15(9-12)25-18(22-14)24-16-10-13(21-17(20)23-16)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2,(H,21,22,23,24)
InChIKeyZGKAUGVUSNFDKH-UHFFFAOYSA-N
XLogP5.32
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.29
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(6-benzyl-2-fluoropyrimidin-4-yl)-6-bromo-1,3-benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 79533816
4-[[4-benzyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]-3-methylbenzenethiol
CID 87075263
6-bromo-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 79533991
4-[[4-benzyl-6-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 46912380
6-bromo-N-(3,5-dichlorophenyl)-1,3-benzothiazol-2-amine
CID 79532935
6-bromo-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine
CID 79534156
N-[(3-bromophenyl)methyl]-6-fluoro-1,3-benzothiazol-2-amine
CID 79143800
2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 87070749
4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 87070553
6-bromo-N-[2-(difluoromethoxy)phenyl]-1,3-benzothiazol-2-amine
CID 79524981
6-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]naphthalene-2-carboxylic acid
CID 87070412
6-bromo-2-phenyl-1,3-benzothiazole;N-methylmethanamine
CID 67438719

Frequently Asked Questions

What is the IUPAC name of N-(6-benzyl-2-fluoropyrimidin-4-yl)-6-bromo-1,3-benzothiazol-2-amine?
The IUPAC name of N-(6-benzyl-2-fluoropyrimidin-4-yl)-6-bromo-1,3-benzothiazol-2-amine (CID 87070718) is N-(6-benzyl-2-fluoropyrimidin-4-yl)-6-bromo-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(6-benzyl-2-fluoropyrimidin-4-yl)-6-bromo-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(6-benzyl-2-fluoropyrimidin-4-yl)-6-bromo-1,3-benzothiazol-2-amine is Fc1nc(Cc2ccccc2)cc(Nc2nc3ccc(Br)cc3s2)n1.
What is the InChIKey of N-(6-benzyl-2-fluoropyrimidin-4-yl)-6-bromo-1,3-benzothiazol-2-amine?
The InChIKey is ZGKAUGVUSNFDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN4S/c19-12-6-7-14-15(9-12)25-18(22-14)24-16-10-13(21-17(20)23-16)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2,(H,21,22,23,24).
What are the key properties of N-(6-benzyl-2-fluoropyrimidin-4-yl)-6-bromo-1,3-benzothiazol-2-amine?
N-(6-benzyl-2-fluoropyrimidin-4-yl)-6-bromo-1,3-benzothiazol-2-amine has a molecular weight of 415.29 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzyl-2-fluoropyrimidin-4-yl)-6-bromo-1,3-benzothiazol-2-amine is sourced from PubChem (CID 87070718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).