2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid

C13H17N3O2S — CID 61006901

IUPAC2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)c1ncnc2sc(C)c(C)c12
InChIInChI=1S/C13H17N3O2S/c1-4-5-16(6-10(17)18)12-11-8(2)9(3)19-13(11)15-7-14-12/h7H,4-6H2,1-3H3,(H,17,18)
InChIKeyKKCCYWQJJAFLND-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.61
Rot. Bonds5

About 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid

2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid (PubChem CID 61006901) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid
PubChem CID61006901
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)c1ncnc2sc(C)c(C)c12
InChIInChI=1S/C13H17N3O2S/c1-4-5-16(6-10(17)18)12-11-8(2)9(3)19-13(11)15-7-14-12/h7H,4-6H2,1-3H3,(H,17,18)
InChIKeyKKCCYWQJJAFLND-UHFFFAOYSA-N
XLogP2.61
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-ethylamino]-2-methylpropan-2-ol
CID 78962197
N'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-ethyl-N-propan-2-ylethane-1,2-diamine
CID 62585499
methyl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoate
CID 62006529
2-[(5-iodoquinazolin-4-yl)-propylamino]acetic acid
CID 122051384
N,N,5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 146120860
2-[(6-amino-5-chloropyrimidin-4-yl)-propylamino]acetic acid
CID 120965014
4-(diethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4547744
methyl 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]butanoate
CID 62004622
2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-propylamino]acetic acid
CID 122051486
2-[propyl(pyrimidin-2-yl)amino]acetic acid
CID 61008662
N-(1-bromopropan-2-yl)-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
CID 104555275
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)pentan-2-one
CID 55219170

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid?
The IUPAC name of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid (CID 61006901) is 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid?
The canonical SMILES for 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid is CCCN(CC(=O)O)c1ncnc2sc(C)c(C)c12.
What is the InChIKey of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid?
The InChIKey is KKCCYWQJJAFLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-4-5-16(6-10(17)18)12-11-8(2)9(3)19-13(11)15-7-14-12/h7H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid?
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid has a molecular weight of 279.37 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid is sourced from PubChem (CID 61006901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).