4-N-(1,3-benzothiazol-2-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine

C21H15N5OS — CID 22543666

IUPAC4-N-(1,3-benzothiazol-2-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine
SMILESNc1c(Nc2nc3ccccc3s2)ncnc1Oc1ccc2ccccc2c1
InChIInChI=1S/C21H15N5OS/c22-18-19(26-21-25-16-7-3-4-8-17(16)28-21)23-12-24-20(18)27-15-10-9-13-5-1-2-6-14(13)11-15/h1-12H,22H2,(H,23,24,25,26)
InChIKeyKAQNKMJTHVBZNJ-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.36
Rot. Bonds4

About 4-N-(1,3-benzothiazol-2-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine

4-N-(1,3-benzothiazol-2-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine (PubChem CID 22543666) has the molecular formula C21H15N5OS and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine
PubChem CID22543666
Molecular FormulaC21H15N5OS
Molecular Weight385.45 g/mol
Exact Mass385.10
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine
SMILESNc1c(Nc2nc3ccccc3s2)ncnc1Oc1ccc2ccccc2c1
InChIInChI=1S/C21H15N5OS/c22-18-19(26-21-25-16-7-3-4-8-17(16)28-21)23-12-24-20(18)27-15-10-9-13-5-1-2-6-14(13)11-15/h1-12H,22H2,(H,23,24,25,26)
InChIKeyKAQNKMJTHVBZNJ-UHFFFAOYSA-N
XLogP5.36
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(1,3-benzothiazol-2-yl)-6-cyclohexyloxypyrimidine-4,5-diamine
CID 19146051
4-N-(3,5-dichlorophenyl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine
CID 22543583
4-N-(1,3-benzothiazol-2-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidine-4,5-diamine
CID 19146006
4-N-(3-chlorophenyl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine
CID 22543686
4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine
CID 19145540
4-naphthalen-2-yloxy-6-(2-phenylhydrazinyl)pyrimidin-5-amine
CID 22543654
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150825
4-N-(1,3-benzothiazol-2-yl)-6-(2-tert-butylhydrazinyl)pyrimidine-4,5-diamine
CID 19146005
4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19146028
4-N-(5-chloro-2-methylphenyl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine
CID 22543594
methyl 2-[(5-amino-6-naphthalen-2-yloxypyrimidin-4-yl)amino]benzoate
CID 22543668
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine
CID 22543670

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine (CID 22543666) is 4-N-(1,3-benzothiazol-2-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine is Nc1c(Nc2nc3ccccc3s2)ncnc1Oc1ccc2ccccc2c1.
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine?
The InChIKey is KAQNKMJTHVBZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5OS/c22-18-19(26-21-25-16-7-3-4-8-17(16)28-21)23-12-24-20(18)27-15-10-9-13-5-1-2-6-14(13)11-15/h1-12H,22H2,(H,23,24,25,26).
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine?
4-N-(1,3-benzothiazol-2-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine has a molecular weight of 385.45 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-2-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine is sourced from PubChem (CID 22543666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).