ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate

C20H18N6O2S — CID 19145936

IUPACethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(Nc3nc4ccccc4s3)c2N)cc1
InChIInChI=1S/C20H18N6O2S/c1-2-28-19(27)12-7-9-13(10-8-12)24-17-16(21)18(23-11-22-17)26-20-25-14-5-3-4-6-15(14)29-20/h3-11H,2,21H2,1H3,(H2,22,23,24,25,26)
InChIKeyNYFNZSXADSUWCP-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.33
Rot. Bonds6

About ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate

ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 19145936) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID19145936
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Nameethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(Nc3nc4ccccc4s3)c2N)cc1
InChIInChI=1S/C20H18N6O2S/c1-2-28-19(27)12-7-9-13(10-8-12)24-17-16(21)18(23-11-22-17)26-20-25-14-5-3-4-6-15(14)29-20/h3-11H,2,21H2,1H3,(H2,22,23,24,25,26)
InChIKeyNYFNZSXADSUWCP-UHFFFAOYSA-N
XLogP4.33
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544317
ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19150122
ethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 19146330
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
2-methylpropyl 4-[[5-amino-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19149511
ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
CID 19146384
ethyl 4-(1,3-benzothiazol-2-ylamino)-1H-imidazole-5-carboxylate
CID 4979582
ethyl 4-[[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 22545595
ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 108776103
ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate
CID 91124666
N'-[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]-4-bromobenzohydrazide
CID 19145981
4-N-(1,3-benzothiazol-2-yl)-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine
CID 19145540

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate (CID 19145936) is ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc(Nc3nc4ccccc4s3)c2N)cc1.
What is the InChIKey of ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is NYFNZSXADSUWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-2-28-19(27)12-7-9-13(10-8-12)24-17-16(21)18(23-11-22-17)26-20-25-14-5-3-4-6-15(14)29-20/h3-11H,2,21H2,1H3,(H2,22,23,24,25,26).
What are the key properties of ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 406.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19145936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).