4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine

C20H20N6O2S — CID 22541931

IUPAC4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
SMILESCOc1ccc2nc(Nc3ncnc(Nc4cc(C)ccc4OC)c3N)sc2c1
InChIInChI=1S/C20H20N6O2S/c1-11-4-7-15(28-3)14(8-11)24-18-17(21)19(23-10-22-18)26-20-25-13-6-5-12(27-2)9-16(13)29-20/h4-10H,21H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyMQBNLCPALLLYPA-UHFFFAOYSA-N
MW408.49 g/mol
LogP4.48
Rot. Bonds6

About 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine

4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine (PubChem CID 22541931) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
PubChem CID22541931
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
SMILESCOc1ccc2nc(Nc3ncnc(Nc4cc(C)ccc4OC)c3N)sc2c1
InChIInChI=1S/C20H20N6O2S/c1-11-4-7-15(28-3)14(8-11)24-18-17(21)19(23-10-22-18)26-20-25-13-6-5-12(27-2)9-16(13)29-20/h4-10H,21H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyMQBNLCPALLLYPA-UHFFFAOYSA-N
XLogP4.48
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

6-N-(2,5-dimethoxyphenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19142735
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148258
6-chloro-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 23477564
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541918
6-N-(2,4-dimethoxyphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494973
N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19150094
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-prop-2-enylpyrimidine-4,5,6-triamine
CID 19136044
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150825
4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19143485
N-(5-chloro-2-methoxyphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 78908750
N-(2,4-dimethylphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79518411
6-N-ethyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19135263

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine (CID 22541931) is 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine is COc1ccc2nc(Nc3ncnc(Nc4cc(C)ccc4OC)c3N)sc2c1.
What is the InChIKey of 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is MQBNLCPALLLYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-11-4-7-15(28-3)14(8-11)24-18-17(21)19(23-10-22-18)26-20-25-13-6-5-12(27-2)9-16(13)29-20/h4-10H,21H2,1-3H3,(H2,22,23,24,25,26).
What are the key properties of 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine?
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 408.49 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22541931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).