propan-2-yl 4-[(3-amino-4-pyridinyl)amino]-4-oxobutanoate

C12H17N3O3 — CID 56597218

IUPACpropan-2-yl 4-[(3-amino-4-pyridinyl)amino]-4-oxobutanoate
SMILESCC(C)OC(=O)CCC(=O)Nc1ccncc1N
InChIInChI=1S/C12H17N3O3/c1-8(2)18-12(17)4-3-11(16)15-10-5-6-14-7-9(10)13/h5-8H,3-4,13H2,1-2H3,(H,14,15,16)
InChIKeyBRVBUPSYMIJBAM-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.33
Rot. Bonds5

About propan-2-yl 4-[(3-amino-4-pyridinyl)amino]-4-oxobutanoate

propan-2-yl 4-[(3-amino-4-pyridinyl)amino]-4-oxobutanoate (PubChem CID 56597218) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is propan-2-yl 4-[(3-amino-4-pyridinyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(3-amino-4-pyridinyl)amino]-4-oxobutanoate
PubChem CID56597218
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namepropan-2-yl 4-[(3-amino-4-pyridinyl)amino]-4-oxobutanoate
SMILESCC(C)OC(=O)CCC(=O)Nc1ccncc1N
InChIInChI=1S/C12H17N3O3/c1-8(2)18-12(17)4-3-11(16)15-10-5-6-14-7-9(10)13/h5-8H,3-4,13H2,1-2H3,(H,14,15,16)
InChIKeyBRVBUPSYMIJBAM-UHFFFAOYSA-N
XLogP1.33
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(3-amino-4-pyridinyl)amino]-4-oxobutanoate?
The IUPAC name of propan-2-yl 4-[(3-amino-4-pyridinyl)amino]-4-oxobutanoate (CID 56597218) is propan-2-yl 4-[(3-amino-4-pyridinyl)amino]-4-oxobutanoate.
What is the SMILES notation for propan-2-yl 4-[(3-amino-4-pyridinyl)amino]-4-oxobutanoate?
The canonical SMILES for propan-2-yl 4-[(3-amino-4-pyridinyl)amino]-4-oxobutanoate is CC(C)OC(=O)CCC(=O)Nc1ccncc1N.
What is the InChIKey of propan-2-yl 4-[(3-amino-4-pyridinyl)amino]-4-oxobutanoate?
The InChIKey is BRVBUPSYMIJBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(2)18-12(17)4-3-11(16)15-10-5-6-14-7-9(10)13/h5-8H,3-4,13H2,1-2H3,(H,14,15,16).
What are the key properties of propan-2-yl 4-[(3-amino-4-pyridinyl)amino]-4-oxobutanoate?
propan-2-yl 4-[(3-amino-4-pyridinyl)amino]-4-oxobutanoate has a molecular weight of 251.29 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(3-amino-4-pyridinyl)amino]-4-oxobutanoate is sourced from PubChem (CID 56597218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).