butan-2-yl 2-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]propanoate

C21H20N4O4 — CID 12968630

IUPACbutan-2-yl 2-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]propanoate
SMILESCCC(C)OC(=O)C(C)c1nc(N)c(C#N)c(-c2ccc3c(c2)OCO3)c1C#N
InChIInChI=1S/C21H20N4O4/c1-4-11(2)29-21(26)12(3)19-14(8-22)18(15(9-23)20(24)25-19)13-5-6-16-17(7-13)28-10-27-16/h5-7,11-12H,4,10H2,1-3H3,(H2,24,25)
InChIKeyHMRZGVZYCBGSPW-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.25
Rot. Bonds5

About butan-2-yl 2-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]propanoate

butan-2-yl 2-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]propanoate (PubChem CID 12968630) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is butan-2-yl 2-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]propanoate.

Molecular Properties

Compound Namebutan-2-yl 2-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]propanoate
PubChem CID12968630
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Namebutan-2-yl 2-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]propanoate
SMILESCCC(C)OC(=O)C(C)c1nc(N)c(C#N)c(-c2ccc3c(c2)OCO3)c1C#N
InChIInChI=1S/C21H20N4O4/c1-4-11(2)29-21(26)12(3)19-14(8-22)18(15(9-23)20(24)25-19)13-5-6-16-17(7-13)28-10-27-16/h5-7,11-12H,4,10H2,1-3H3,(H2,24,25)
InChIKeyHMRZGVZYCBGSPW-UHFFFAOYSA-N
XLogP3.25
TPSA131.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]propanoate?
The IUPAC name of butan-2-yl 2-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]propanoate (CID 12968630) is butan-2-yl 2-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]propanoate.
What is the SMILES notation for butan-2-yl 2-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]propanoate?
The canonical SMILES for butan-2-yl 2-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]propanoate is CCC(C)OC(=O)C(C)c1nc(N)c(C#N)c(-c2ccc3c(c2)OCO3)c1C#N.
What is the InChIKey of butan-2-yl 2-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]propanoate?
The InChIKey is HMRZGVZYCBGSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-4-11(2)29-21(26)12(3)19-14(8-22)18(15(9-23)20(24)25-19)13-5-6-16-17(7-13)28-10-27-16/h5-7,11-12H,4,10H2,1-3H3,(H2,24,25).
What are the key properties of butan-2-yl 2-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]propanoate?
butan-2-yl 2-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]propanoate has a molecular weight of 392.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]propanoate is sourced from PubChem (CID 12968630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).