ethyl 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoate

C22H25N5O2S — CID 127026965

IUPACethyl 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoate
SMILESCCOC(=O)CCNc1nc(-c2nccs2)cc(N2CCc3ccccc3CC2)n1
InChIInChI=1S/C22H25N5O2S/c1-2-29-20(28)7-10-24-22-25-18(21-23-11-14-30-21)15-19(26-22)27-12-8-16-5-3-4-6-17(16)9-13-27/h3-6,11,14-15H,2,7-10,12-13H2,1H3,(H,24,25,26)
InChIKeyBUPPNZDUGXMLCR-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.57
Rot. Bonds7

About ethyl 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoate

ethyl 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoate (PubChem CID 127026965) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is ethyl 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoate
PubChem CID127026965
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Nameethyl 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoate
SMILESCCOC(=O)CCNc1nc(-c2nccs2)cc(N2CCc3ccccc3CC2)n1
InChIInChI=1S/C22H25N5O2S/c1-2-29-20(28)7-10-24-22-25-18(21-23-11-14-30-21)15-19(26-22)27-12-8-16-5-3-4-6-17(16)9-13-27/h3-6,11,14-15H,2,7-10,12-13H2,1H3,(H,24,25,26)
InChIKeyBUPPNZDUGXMLCR-UHFFFAOYSA-N
XLogP3.57
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

Gsk-J4
CID 71729975
N-(3-Ethoxypropyl)-4-(4-methyl-1,3-thiazol-2-YL)-5-(thiophen-3-YL)pyrimidin-2-amine
CID 44522218
N-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56905752
3-[[4-(1,2,4,5-Tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127027278
3-[[4-[4-(4-Fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127029209
3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127037632
N-[1-phenyl-1-(4-pyrimidin-5-yl-1,3-thiazol-2-yl)ethyl]acetamide
CID 49792789
3-[[4-(4-Phenylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127027279
N-(3-methoxypropyl)-2-(2-phenylpyrimidin-5-yl)thiazole-4-carboxamide
CID 59252401
US9579320, Example 532
CID 59199909
2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56913791
3-[[4-[4-(2-Methylphenyl)piperidin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127026032

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoate (CID 127026965) is ethyl 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoate is CCOC(=O)CCNc1nc(-c2nccs2)cc(N2CCc3ccccc3CC2)n1.
What is the InChIKey of ethyl 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoate?
The InChIKey is BUPPNZDUGXMLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-2-29-20(28)7-10-24-22-25-18(21-23-11-14-30-21)15-19(26-22)27-12-8-16-5-3-4-6-17(16)9-13-27/h3-6,11,14-15H,2,7-10,12-13H2,1H3,(H,24,25,26).
What are the key properties of ethyl 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoate?
ethyl 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoate has a molecular weight of 423.54 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoate is sourced from PubChem (CID 127026965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).