ethyl 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidine-5-carboxylate

C16H16N4O2S — CID 3880381

IUPACethyl 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1C
InChIInChI=1S/C16H16N4O2S/c1-4-22-14(21)13-9(2)17-15(18-10(13)3)20-16-19-11-7-5-6-8-12(11)23-16/h5-8H,4H2,1-3H3,(H,17,18,19,20)
InChIKeyCAEFBUAHXSCCGU-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.62
Rot. Bonds4

About ethyl 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidine-5-carboxylate

ethyl 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidine-5-carboxylate (PubChem CID 3880381) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is ethyl 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidine-5-carboxylate
PubChem CID3880381
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Nameethyl 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1C
InChIInChI=1S/C16H16N4O2S/c1-4-22-14(21)13-9(2)17-15(18-10(13)3)20-16-19-11-7-5-6-8-12(11)23-16/h5-8H,4H2,1-3H3,(H,17,18,19,20)
InChIKeyCAEFBUAHXSCCGU-UHFFFAOYSA-N
XLogP3.62
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidine-5-carboxylate (CID 3880381) is ethyl 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1C.
What is the InChIKey of ethyl 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidine-5-carboxylate?
The InChIKey is CAEFBUAHXSCCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-4-22-14(21)13-9(2)17-15(18-10(13)3)20-16-19-11-7-5-6-8-12(11)23-16/h5-8H,4H2,1-3H3,(H,17,18,19,20).
What are the key properties of ethyl 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidine-5-carboxylate?
ethyl 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidine-5-carboxylate has a molecular weight of 328.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzothiazol-2-ylamino)-4,6-dimethylpyrimidine-5-carboxylate is sourced from PubChem (CID 3880381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).