4-N-(1,3-benzothiazol-2-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidine-4,5-diamine

C20H13BrN6OS — CID 19146006

IUPAC4-N-(1,3-benzothiazol-2-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidine-4,5-diamine
SMILESNc1c(Nc2nc3ccccc3s2)ncnc1Oc1ccc(Br)c2cccnc12
InChIInChI=1S/C20H13BrN6OS/c21-12-7-8-14(17-11(12)4-3-9-23-17)28-19-16(22)18(24-10-25-19)27-20-26-13-5-1-2-6-15(13)29-20/h1-10H,22H2,(H,24,25,26,27)
InChIKeyISHUUIABUYXOTH-UHFFFAOYSA-N
MW465.34 g/mol
LogP5.52
Rot. Bonds4

About 4-N-(1,3-benzothiazol-2-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidine-4,5-diamine

4-N-(1,3-benzothiazol-2-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidine-4,5-diamine (PubChem CID 19146006) has the molecular formula C20H13BrN6OS and a molecular weight of 465.34 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidine-4,5-diamine
PubChem CID19146006
Molecular FormulaC20H13BrN6OS
Molecular Weight465.34 g/mol
Exact Mass464.01
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidine-4,5-diamine
SMILESNc1c(Nc2nc3ccccc3s2)ncnc1Oc1ccc(Br)c2cccnc12
InChIInChI=1S/C20H13BrN6OS/c21-12-7-8-14(17-11(12)4-3-9-23-17)28-19-16(22)18(24-10-25-19)27-20-26-13-5-1-2-6-15(13)29-20/h1-10H,22H2,(H,24,25,26,27)
InChIKeyISHUUIABUYXOTH-UHFFFAOYSA-N
XLogP5.52
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-(1,3-benzothiazol-2-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidine-4,5-diamine with MolForge

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Related Compounds

6-(5-bromoquinolin-8-yl)oxy-4-N-(3-methyl-2-pyridinyl)pyrimidine-4,5-diamine
CID 19144661
6-(5-bromoquinolin-8-yl)oxy-4-N-(4-methylphenyl)pyrimidine-4,5-diamine
CID 19148613
6-(5-bromoquinolin-8-yl)oxy-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine
CID 22545032
4-N-(1,3-benzothiazol-2-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine
CID 22543666
6-(5-bromoquinolin-8-yl)oxy-4-N-[(2-chlorophenyl)methyl]pyrimidine-4,5-diamine
CID 19152823
6-(5-bromoquinolin-8-yl)oxy-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19148505
4-N-(2-bromophenyl)-6-quinolin-8-yloxypyrimidine-4,5-diamine
CID 19141774
N-(3-bromo-2-pyridinyl)-1,3-benzothiazol-2-amine
CID 61375649
4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine
CID 19145540
4-N-(1,3-benzothiazol-2-yl)-6-cyclohexyloxypyrimidine-4,5-diamine
CID 19146051
6-(5-bromoquinolin-8-yl)oxy-4-N,4-N-dimethylpyrimidine-4,5-diamine
CID 19137011
2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate
CID 19149539

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidine-4,5-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidine-4,5-diamine (CID 19146006) is 4-N-(1,3-benzothiazol-2-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidine-4,5-diamine is Nc1c(Nc2nc3ccccc3s2)ncnc1Oc1ccc(Br)c2cccnc12.
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidine-4,5-diamine?
The InChIKey is ISHUUIABUYXOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN6OS/c21-12-7-8-14(17-11(12)4-3-9-23-17)28-19-16(22)18(24-10-25-19)27-20-26-13-5-1-2-6-15(13)29-20/h1-10H,22H2,(H,24,25,26,27).
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidine-4,5-diamine?
4-N-(1,3-benzothiazol-2-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidine-4,5-diamine has a molecular weight of 465.34 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-2-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidine-4,5-diamine is sourced from PubChem (CID 19146006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).