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

C21H22N8S — CID 19150126

IUPAC4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine
SMILESCc1ccc2nc(Nc3ncnc(N4CCN(c5ccccn5)CC4)c3N)sc2c1
InChIInChI=1S/C21H22N8S/c1-14-5-6-15-16(12-14)30-21(26-15)27-19-18(22)20(25-13-24-19)29-10-8-28(9-11-29)17-4-2-3-7-23-17/h2-7,12-13H,8-11,22H2,1H3,(H,24,25,26,27)
InChIKeyGAKGOGSEAISPIB-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.44
Rot. Bonds4

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

4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine (PubChem CID 19150126) has the molecular formula C21H22N8S and a molecular weight of 418.53 g/mol. Its IUPAC name is 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine
PubChem CID19150126
Molecular FormulaC21H22N8S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine
SMILESCc1ccc2nc(Nc3ncnc(N4CCN(c5ccccn5)CC4)c3N)sc2c1
InChIInChI=1S/C21H22N8S/c1-14-5-6-15-16(12-14)30-21(26-15)27-19-18(22)20(25-13-24-19)29-10-8-28(9-11-29)17-4-2-3-7-23-17/h2-7,12-13H,8-11,22H2,1H3,(H,24,25,26,27)
InChIKeyGAKGOGSEAISPIB-UHFFFAOYSA-N
XLogP3.44
TPSA96.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-(2-ethylpiperidin-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19140494
6-imidazol-1-yl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150162
6-(benzotriazol-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150164
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22545208
4-N-benzhydryl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19150075
6-(4-benzhydrylpiperazin-1-yl)-4-N-(1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19139612
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine
CID 19144764
6-N-ethyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19135263
4-N-(1,3-benzothiazol-2-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19146024
4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19135845
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19139138
4-N-methyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-4,5,6-triamine
CID 19144485

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine (CID 19150126) is 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine is Cc1ccc2nc(Nc3ncnc(N4CCN(c5ccccn5)CC4)c3N)sc2c1.
What is the InChIKey of 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine?
The InChIKey is GAKGOGSEAISPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8S/c1-14-5-6-15-16(12-14)30-21(26-15)27-19-18(22)20(25-13-24-19)29-10-8-28(9-11-29)17-4-2-3-7-23-17/h2-7,12-13H,8-11,22H2,1H3,(H,24,25,26,27).
What are the key properties of 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine?
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine has a molecular weight of 418.53 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19150126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).