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

C16H16N6O2S — CID 19146330

IUPACethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(Nc3nccs3)c2N)cc1
InChIInChI=1S/C16H16N6O2S/c1-2-24-15(23)10-3-5-11(6-4-10)21-13-12(17)14(20-9-19-13)22-16-18-7-8-25-16/h3-9H,2,17H2,1H3,(H2,18,19,20,21,22)
InChIKeyFSBDELNEMALIHL-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.18
Rot. Bonds6

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

ethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 19146330) has the molecular formula C16H16N6O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is ethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID19146330
Molecular FormulaC16H16N6O2S
Molecular Weight356.41 g/mol
Exact Mass356.11
IUPAC Nameethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(Nc3nccs3)c2N)cc1
InChIInChI=1S/C16H16N6O2S/c1-2-24-15(23)10-3-5-11(6-4-10)21-13-12(17)14(20-9-19-13)22-16-18-7-8-25-16/h3-9H,2,17H2,1H3,(H2,18,19,20,21,22)
InChIKeyFSBDELNEMALIHL-UHFFFAOYSA-N
XLogP3.18
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
CID 19146384
ethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19144025
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 19145936
6-N-(4-chlorophenyl)-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19147555
ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22547238
ethyl 4-[[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 22545595
6-N-ethyl-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19135239
6-N-(3-chloro-4-methylphenyl)-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22546640
ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19146406
ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate
CID 875354
ethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 1412737

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate (CID 19146330) is ethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc(Nc3nccs3)c2N)cc1.
What is the InChIKey of ethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is FSBDELNEMALIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S/c1-2-24-15(23)10-3-5-11(6-4-10)21-13-12(17)14(20-9-19-13)22-16-18-7-8-25-16/h3-9H,2,17H2,1H3,(H2,18,19,20,21,22).
What are the key properties of ethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 356.41 g/mol, XLogP of 3.18, 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-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19146330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).