3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid

C13H17N3O2S — CID 122064785

IUPAC3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
SMILESCc1nc(N(C)CC(C)C(=O)O)c2c(C)csc2n1
InChIInChI=1S/C13H17N3O2S/c1-7(13(17)18)5-16(4)11-10-8(2)6-19-12(10)15-9(3)14-11/h6-7H,5H2,1-4H3,(H,17,18)
InChIKeyXZPSFKUHSYJWBJ-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.47
Rot. Bonds4

About 3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid

3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid (PubChem CID 122064785) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
PubChem CID122064785
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
SMILESCc1nc(N(C)CC(C)C(=O)O)c2c(C)csc2n1
InChIInChI=1S/C13H17N3O2S/c1-7(13(17)18)5-16(4)11-10-8(2)6-19-12(10)15-9(3)14-11/h6-7H,5H2,1-4H3,(H,17,18)
InChIKeyXZPSFKUHSYJWBJ-UHFFFAOYSA-N
XLogP2.47
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[methyl-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid
CID 122064970
N-(3,5-dimethoxyphenyl)-2-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]acetamide
CID 133485659
tert-butyl N-[2-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propyl]carbamate
CID 133485031
2-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
CID 83814254
2-methyl-3-[methyl-(3-methylquinolin-2-yl)amino]propanoic acid
CID 55174576
2-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanamide
CID 133492838
2-[methyl-(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid
CID 122052220
N,2,5-trimethyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 133492724
4-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol
CID 133491020
ethyl 4-[2-hydroxypropyl(methyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133274748
2-methyl-3-[methyl-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid
CID 122064954
3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid
CID 82310167

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid (CID 122064785) is 3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid is Cc1nc(N(C)CC(C)C(=O)O)c2c(C)csc2n1.
What is the InChIKey of 3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid?
The InChIKey is XZPSFKUHSYJWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-7(13(17)18)5-16(4)11-10-8(2)6-19-12(10)15-9(3)14-11/h6-7H,5H2,1-4H3,(H,17,18).
What are the key properties of 3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid?
3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid has a molecular weight of 279.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122064785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).