4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine

C12H11N5OS — CID 114561888

IUPAC4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine
SMILESCOc1ccc2nc(Nc3cc(N)ncn3)sc2c1
InChIInChI=1S/C12H11N5OS/c1-18-7-2-3-8-9(4-7)19-12(16-8)17-11-5-10(13)14-6-15-11/h2-6H,1H3,(H3,13,14,15,16,17)
InChIKeyIWDXPVIKHDXMRK-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.42
Rot. Bonds3

About 4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine

4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine (PubChem CID 114561888) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is 4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine
PubChem CID114561888
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC Name4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine
SMILESCOc1ccc2nc(Nc3cc(N)ncn3)sc2c1
InChIInChI=1S/C12H11N5OS/c1-18-7-2-3-8-9(4-7)19-12(16-8)17-11-5-10(13)14-6-15-11/h2-6H,1H3,(H3,13,14,15,16,17)
InChIKeyIWDXPVIKHDXMRK-UHFFFAOYSA-N
XLogP2.42
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrazine-2,5-diamine
CID 80653006
6-chloro-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 23477564
6-N-(2,5-dimethoxyphenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19142735
2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyridine-4-carboxylic acid
CID 29277301
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541931
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148258
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-prop-2-enylpyrimidine-4,5,6-triamine
CID 19136044
N-(2,4-dimethylphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79518411
4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19143485
6-methoxy-N-(2-methylphenyl)-1,3-benzothiazol-2-amine
CID 79018404
N-(2,6-dibromophenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 107601400
6-imidazol-1-yl-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150870

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine (CID 114561888) is 4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine is COc1ccc2nc(Nc3cc(N)ncn3)sc2c1.
What is the InChIKey of 4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine?
The InChIKey is IWDXPVIKHDXMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c1-18-7-2-3-8-9(4-7)19-12(16-8)17-11-5-10(13)14-6-15-11/h2-6H,1H3,(H3,13,14,15,16,17).
What are the key properties of 4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine?
4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine has a molecular weight of 273.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 114561888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).