ethane;bis(propan-2-one);pyridine;bis(pyrimidine)

C27H49N5O2 — CID 158052279

IUPACethane;bis(propan-2-one);pyridine;bis(pyrimidine)
SMILESCC.CC.CC.CC.CC(C)=O.CC(C)=O.c1ccncc1.c1cncnc1.c1cncnc1
InChIInChI=1S/C5H5N.2C4H4N2.2C3H6O.4C2H6/c1-2-4-6-5-3-1;2*1-2-5-4-6-3-1;2*1-3(2)4;4*1-2/h1-5H;2*1-4H;2*1-2H3;4*1-2H3
InChIKeyFJPWPOSMTHDQRN-UHFFFAOYSA-N
MW475.72 g/mol
LogP7.33
Rot. Bonds

About ethane;bis(propan-2-one);pyridine;bis(pyrimidine)

ethane;bis(propan-2-one);pyridine;bis(pyrimidine) (PubChem CID 158052279) has the molecular formula C27H49N5O2 and a molecular weight of 475.72 g/mol. Its IUPAC name is ethane;bis(propan-2-one);pyridine;bis(pyrimidine).

Molecular Properties

Compound Nameethane;bis(propan-2-one);pyridine;bis(pyrimidine)
PubChem CID158052279
Molecular FormulaC27H49N5O2
Molecular Weight475.72 g/mol
Exact Mass475.39
IUPAC Nameethane;bis(propan-2-one);pyridine;bis(pyrimidine)
SMILESCC.CC.CC.CC.CC(C)=O.CC(C)=O.c1ccncc1.c1cncnc1.c1cncnc1
InChIInChI=1S/C5H5N.2C4H4N2.2C3H6O.4C2H6/c1-2-4-6-5-3-1;2*1-2-5-4-6-3-1;2*1-3(2)4;4*1-2/h1-5H;2*1-4H;2*1-2H3;4*1-2H3
InChIKeyFJPWPOSMTHDQRN-UHFFFAOYSA-N
XLogP7.33
TPSA98.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.72
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;bis(propan-2-one);pyridine;bis(pyrimidine)?
The IUPAC name of ethane;bis(propan-2-one);pyridine;bis(pyrimidine) (CID 158052279) is ethane;bis(propan-2-one);pyridine;bis(pyrimidine).
What is the SMILES notation for ethane;bis(propan-2-one);pyridine;bis(pyrimidine)?
The canonical SMILES for ethane;bis(propan-2-one);pyridine;bis(pyrimidine) is CC.CC.CC.CC.CC(C)=O.CC(C)=O.c1ccncc1.c1cncnc1.c1cncnc1.
What is the InChIKey of ethane;bis(propan-2-one);pyridine;bis(pyrimidine)?
The InChIKey is FJPWPOSMTHDQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.2C4H4N2.2C3H6O.4C2H6/c1-2-4-6-5-3-1;2*1-2-5-4-6-3-1;2*1-3(2)4;4*1-2/h1-5H;2*1-4H;2*1-2H3;4*1-2H3.
What are the key properties of ethane;bis(propan-2-one);pyridine;bis(pyrimidine)?
ethane;bis(propan-2-one);pyridine;bis(pyrimidine) has a molecular weight of 475.72 g/mol, XLogP of 7.33, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(propan-2-one);pyridine;bis(pyrimidine) is sourced from PubChem (CID 158052279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).