6-(benzotriazol-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine

C18H14N8S — CID 19150164

IUPAC6-(benzotriazol-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
SMILESCc1ccc2nc(Nc3ncnc(-n4nnc5ccccc54)c3N)sc2c1
InChIInChI=1S/C18H14N8S/c1-10-6-7-12-14(8-10)27-18(22-12)23-16-15(19)17(21-9-20-16)26-13-5-3-2-4-11(13)24-25-26/h2-9H,19H2,1H3,(H,20,21,22,23)
InChIKeyAVORJWOIHXKRHI-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.45
Rot. Bonds3

About 6-(benzotriazol-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine

6-(benzotriazol-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine (PubChem CID 19150164) has the molecular formula C18H14N8S and a molecular weight of 374.43 g/mol. Its IUPAC name is 6-(benzotriazol-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(benzotriazol-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
PubChem CID19150164
Molecular FormulaC18H14N8S
Molecular Weight374.43 g/mol
Exact Mass374.11
IUPAC Name6-(benzotriazol-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
SMILESCc1ccc2nc(Nc3ncnc(-n4nnc5ccccc54)c3N)sc2c1
InChIInChI=1S/C18H14N8S/c1-10-6-7-12-14(8-10)27-18(22-12)23-16-15(19)17(21-9-20-16)26-13-5-3-2-4-11(13)24-25-26/h2-9H,19H2,1H3,(H,20,21,22,23)
InChIKeyAVORJWOIHXKRHI-UHFFFAOYSA-N
XLogP3.45
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19150126
6-imidazol-1-yl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150162
4-N-benzhydryl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19150075
6-N-ethyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19135263
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22545208
6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
CID 19148004
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19149887
4-N-methyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-4,5,6-triamine
CID 19144485
6-(2-tert-butylhydrazinyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150109
6-(2-ethylpiperidin-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19140494
6-(benzotriazol-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
CID 19148985
4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19135845

Frequently Asked Questions

What is the IUPAC name of 6-(benzotriazol-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(benzotriazol-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine (CID 19150164) is 6-(benzotriazol-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(benzotriazol-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(benzotriazol-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine is Cc1ccc2nc(Nc3ncnc(-n4nnc5ccccc54)c3N)sc2c1.
What is the InChIKey of 6-(benzotriazol-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?
The InChIKey is AVORJWOIHXKRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N8S/c1-10-6-7-12-14(8-10)27-18(22-12)23-16-15(19)17(21-9-20-16)26-13-5-3-2-4-11(13)24-25-26/h2-9H,19H2,1H3,(H,20,21,22,23).
What are the key properties of 6-(benzotriazol-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?
6-(benzotriazol-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine has a molecular weight of 374.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzotriazol-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19150164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).