but-2-enedioic acid;bis(1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-ethylpyrimidin-2-one)

C50H70F6N12O6 — CID 173066997

IUPACbut-2-enedioic acid;bis(1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-ethylpyrimidin-2-one)
SMILESCCc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n1.CCc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/2C23H33F3N6O.C4H4O4/c2*1-5-17-8-11-32(21(33)27-17)10-7-6-9-30-12-14-31(15-13-30)19-16-18(23(24,25)26)28-20(29-19)22(2,3)4;5-3(6)1-2-4(7)8/h2*8,11,16H,5-7,9-10,12-15H2,1-4H3;1-2H,(H,5,6)(H,7,8)
InChIKeyDPPRBDONKOATIB-UHFFFAOYSA-N
MW1049.18 g/mol
LogP6.74
Rot. Bonds16

About but-2-enedioic acid;bis(1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-ethylpyrimidin-2-one)

but-2-enedioic acid;bis(1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-ethylpyrimidin-2-one) (PubChem CID 173066997) has the molecular formula C50H70F6N12O6 and a molecular weight of 1049.18 g/mol. Its IUPAC name is but-2-enedioic acid;bis(1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-ethylpyrimidin-2-one).

Molecular Properties

Compound Namebut-2-enedioic acid;bis(1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-ethylpyrimidin-2-one)
PubChem CID173066997
Molecular FormulaC50H70F6N12O6
Molecular Weight1049.18 g/mol
Exact Mass1048.54
IUPAC Namebut-2-enedioic acid;bis(1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-ethylpyrimidin-2-one)
SMILESCCc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n1.CCc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/2C23H33F3N6O.C4H4O4/c2*1-5-17-8-11-32(21(33)27-17)10-7-6-9-30-12-14-31(15-13-30)19-16-18(23(24,25)26)28-20(29-19)22(2,3)4;5-3(6)1-2-4(7)8/h2*8,11,16H,5-7,9-10,12-15H2,1-4H3;1-2H,(H,5,6)(H,7,8)
InChIKeyDPPRBDONKOATIB-UHFFFAOYSA-N
XLogP6.74
TPSA208.90 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.18
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;bis(1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-ethylpyrimidin-2-one)?
The IUPAC name of but-2-enedioic acid;bis(1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-ethylpyrimidin-2-one) (CID 173066997) is but-2-enedioic acid;bis(1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-ethylpyrimidin-2-one).
What is the SMILES notation for but-2-enedioic acid;bis(1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-ethylpyrimidin-2-one)?
The canonical SMILES for but-2-enedioic acid;bis(1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-ethylpyrimidin-2-one) is CCc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n1.CCc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;bis(1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-ethylpyrimidin-2-one)?
The InChIKey is DPPRBDONKOATIB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H33F3N6O.C4H4O4/c2*1-5-17-8-11-32(21(33)27-17)10-7-6-9-30-12-14-31(15-13-30)19-16-18(23(24,25)26)28-20(29-19)22(2,3)4;5-3(6)1-2-4(7)8/h2*8,11,16H,5-7,9-10,12-15H2,1-4H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;bis(1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-ethylpyrimidin-2-one)?
but-2-enedioic acid;bis(1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-ethylpyrimidin-2-one) has a molecular weight of 1049.18 g/mol, XLogP of 6.74, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;bis(1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-ethylpyrimidin-2-one) is sourced from PubChem (CID 173066997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).