2-[(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid

C15H21N3O2S — CID 56699224

IUPAC2-[(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCCc1nc(NC(C(=O)O)C(C)C)c2cc(CC)sc2n1
InChIInChI=1S/C15H21N3O2S/c1-5-9-7-10-13(18-12(8(3)4)15(19)20)16-11(6-2)17-14(10)21-9/h7-8,12H,5-6H2,1-4H3,(H,19,20)(H,16,17,18)
InChIKeyCKXAIVRFGFKLPA-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.34
Rot. Bonds6

About 2-[(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid

2-[(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid (PubChem CID 56699224) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
PubChem CID56699224
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCCc1nc(NC(C(=O)O)C(C)C)c2cc(CC)sc2n1
InChIInChI=1S/C15H21N3O2S/c1-5-9-7-10-13(18-12(8(3)4)15(19)20)16-11(6-2)17-14(10)21-9/h7-8,12H,5-6H2,1-4H3,(H,19,20)(H,16,17,18)
InChIKeyCKXAIVRFGFKLPA-UHFFFAOYSA-N
XLogP3.34
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid (CID 56699224) is 2-[(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid is CCc1nc(NC(C(=O)O)C(C)C)c2cc(CC)sc2n1.
What is the InChIKey of 2-[(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The InChIKey is CKXAIVRFGFKLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-5-9-7-10-13(18-12(8(3)4)15(19)20)16-11(6-2)17-14(10)21-9/h7-8,12H,5-6H2,1-4H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-[(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid?
2-[(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid has a molecular weight of 307.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 56699224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).