3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid

C19H19N5O2S — CID 127037632

IUPAC3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(-c2nccs2)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C19H19N5O2S/c25-17(26)5-7-21-19-22-15(18-20-8-10-27-18)11-16(23-19)24-9-6-13-3-1-2-4-14(13)12-24/h1-4,8,10-11H,5-7,9,12H2,(H,25,26)(H,21,22,23)
InChIKeyWXMBFFBKWOPLMG-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.05
Rot. Bonds6

About 3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid

3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (PubChem CID 127037632) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
PubChem CID127037632
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(-c2nccs2)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C19H19N5O2S/c25-17(26)5-7-21-19-22-15(18-20-8-10-27-18)11-16(23-19)24-9-6-13-3-1-2-4-14(13)12-24/h1-4,8,10-11H,5-7,9,12H2,(H,25,26)(H,21,22,23)
InChIKeyWXMBFFBKWOPLMG-UHFFFAOYSA-N
XLogP3.05
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (CID 127037632) is 3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is O=C(O)CCNc1nc(-c2nccs2)cc(N2CCc3ccccc3C2)n1.
What is the InChIKey of 3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is WXMBFFBKWOPLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c25-17(26)5-7-21-19-22-15(18-20-8-10-27-18)11-16(23-19)24-9-6-13-3-1-2-4-14(13)12-24/h1-4,8,10-11H,5-7,9,12H2,(H,25,26)(H,21,22,23).
What are the key properties of 3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 381.46 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 127037632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).