1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(6-ethyl-1,3-benzothiazol-2-yl)benzene-1,4-diamine

C21H21N5S — CID 108777584

IUPAC1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(6-ethyl-1,3-benzothiazol-2-yl)benzene-1,4-diamine
SMILESCCc1ccc2nc(Nc3ccc(Nc4nc(C)cc(C)n4)cc3)sc2c1
InChIInChI=1S/C21H21N5S/c1-4-15-5-10-18-19(12-15)27-21(26-18)25-17-8-6-16(7-9-17)24-20-22-13(2)11-14(3)23-20/h5-12H,4H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyQCMLXMYJWJSAPR-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.75
Rot. Bonds5

About 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(6-ethyl-1,3-benzothiazol-2-yl)benzene-1,4-diamine

1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(6-ethyl-1,3-benzothiazol-2-yl)benzene-1,4-diamine (PubChem CID 108777584) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(6-ethyl-1,3-benzothiazol-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(6-ethyl-1,3-benzothiazol-2-yl)benzene-1,4-diamine
PubChem CID108777584
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC Name1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(6-ethyl-1,3-benzothiazol-2-yl)benzene-1,4-diamine
SMILESCCc1ccc2nc(Nc3ccc(Nc4nc(C)cc(C)n4)cc3)sc2c1
InChIInChI=1S/C21H21N5S/c1-4-15-5-10-18-19(12-15)27-21(26-18)25-17-8-6-16(7-9-17)24-20-22-13(2)11-14(3)23-20/h5-12H,4H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyQCMLXMYJWJSAPR-UHFFFAOYSA-N
XLogP5.75
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,6-dimethylpyrimidin-2-yl)-6-ethyl-1,3-benzothiazol-2-amine
CID 108778357
6-methyl-N-(4-methylphenyl)-1,3-benzothiazol-2-amine
CID 12955114
6-ethyl-N-(3-methylquinoxalin-2-yl)-1,3-benzothiazol-2-amine
CID 108778366
2-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 87070749
N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-ethyl-1,3-benzothiazol-2-amine
CID 108779484
6-ethyl-N-pyridin-2-yl-1,3-benzothiazol-2-amine
CID 132581598
4-[[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-6-(2-methylpropyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 87070628
3-[4-[(6-ethyl-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde
CID 143877197
6-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzothiazol-2-amine
CID 108773939
N-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 79127962
6-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidine-4-carbonitrile
CID 107543341
6-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]naphthalene-2-carboxylic acid
CID 87070412

Frequently Asked Questions

What is the IUPAC name of 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(6-ethyl-1,3-benzothiazol-2-yl)benzene-1,4-diamine?
The IUPAC name of 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(6-ethyl-1,3-benzothiazol-2-yl)benzene-1,4-diamine (CID 108777584) is 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(6-ethyl-1,3-benzothiazol-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(6-ethyl-1,3-benzothiazol-2-yl)benzene-1,4-diamine?
The canonical SMILES for 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(6-ethyl-1,3-benzothiazol-2-yl)benzene-1,4-diamine is CCc1ccc2nc(Nc3ccc(Nc4nc(C)cc(C)n4)cc3)sc2c1.
What is the InChIKey of 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(6-ethyl-1,3-benzothiazol-2-yl)benzene-1,4-diamine?
The InChIKey is QCMLXMYJWJSAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S/c1-4-15-5-10-18-19(12-15)27-21(26-18)25-17-8-6-16(7-9-17)24-20-22-13(2)11-14(3)23-20/h5-12H,4H2,1-3H3,(H,25,26)(H,22,23,24).
What are the key properties of 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(6-ethyl-1,3-benzothiazol-2-yl)benzene-1,4-diamine?
1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(6-ethyl-1,3-benzothiazol-2-yl)benzene-1,4-diamine has a molecular weight of 375.50 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(6-ethyl-1,3-benzothiazol-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 108777584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).