4-[3-[2,6-bis(phenylmethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(phenylmethoxy)pyrimidine;bis(2-ethoxy-4-[3-[2-ethoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-6-(2,2,2-trifluoroethoxy)pyrimidine)

C116H104F12N12O12 — CID 159347071

IUPAC4-[3-[2,6-bis(phenylmethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(phenylmethoxy)pyrimidine;bis(2-ethoxy-4-[3-[2-ethoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-6-(2,2,2-trifluoroethoxy)pyrimidine)
SMILESCCOc1nc(OCC(F)(F)F)cc(C2C(c3ccccc3)C(c3cc(OCC(F)(F)F)nc(OCC)n3)C2c2ccccc2)n1.CCOc1nc(OCC(F)(F)F)cc(C2C(c3ccccc3)C(c3cc(OCC(F)(F)F)nc(OCC)n3)C2c2ccccc2)n1.c1ccc(COc2cc(C3C(c4ccccc4)C(c4cc(OCc5ccccc5)nc(OCc5ccccc5)n4)C3c3ccccc3)nc(OCc3ccccc3)n2)cc1
InChIInChI=1S/C52H44N4O4.2C32H30F6N4O4/c1-7-19-37(20-8-1)33-57-45-31-43(53-51(55-45)59-35-39-23-11-3-12-24-39)49-47(41-27-15-5-16-28-41)50(48(49)42-29-17-6-18-30-42)44-32-46(58-34-38-21-9-2-10-22-38)56-52(54-44)60-36-40-25-13-4-14-26-40;2*1-3-43-29-39-21(15-23(41-29)45-17-31(33,34)35)27-25(19-11-7-5-8-12-19)28(26(27)20-13-9-6-10-14-20)22-16-24(46-18-32(36,37)38)42-30(40-22)44-4-2/h1-32,47-50H,33-36H2;2*5-16,25-28H,3-4,17-18H2,1-2H3
InChIKeyLGVXTKOEUNZTQR-UHFFFAOYSA-N
MW2086.16 g/mol
LogP25.82
Rot. Bonds40

About 4-[3-[2,6-bis(phenylmethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(phenylmethoxy)pyrimidine;bis(2-ethoxy-4-[3-[2-ethoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-6-(2,2,2-trifluoroethoxy)pyrimidine)

4-[3-[2,6-bis(phenylmethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(phenylmethoxy)pyrimidine;bis(2-ethoxy-4-[3-[2-ethoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-6-(2,2,2-trifluoroethoxy)pyrimidine) (PubChem CID 159347071) has the molecular formula C116H104F12N12O12 and a molecular weight of 2086.16 g/mol. Its IUPAC name is 4-[3-[2,6-bis(phenylmethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(phenylmethoxy)pyrimidine;bis(2-ethoxy-4-[3-[2-ethoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-6-(2,2,2-trifluoroethoxy)pyrimidine).

Molecular Properties

Compound Name4-[3-[2,6-bis(phenylmethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(phenylmethoxy)pyrimidine;bis(2-ethoxy-4-[3-[2-ethoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-6-(2,2,2-trifluoroethoxy)pyrimidine)
PubChem CID159347071
Molecular FormulaC116H104F12N12O12
Molecular Weight2086.16 g/mol
Exact Mass2084.77
IUPAC Name4-[3-[2,6-bis(phenylmethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(phenylmethoxy)pyrimidine;bis(2-ethoxy-4-[3-[2-ethoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-6-(2,2,2-trifluoroethoxy)pyrimidine)
SMILESCCOc1nc(OCC(F)(F)F)cc(C2C(c3ccccc3)C(c3cc(OCC(F)(F)F)nc(OCC)n3)C2c2ccccc2)n1.CCOc1nc(OCC(F)(F)F)cc(C2C(c3ccccc3)C(c3cc(OCC(F)(F)F)nc(OCC)n3)C2c2ccccc2)n1.c1ccc(COc2cc(C3C(c4ccccc4)C(c4cc(OCc5ccccc5)nc(OCc5ccccc5)n4)C3c3ccccc3)nc(OCc3ccccc3)n2)cc1
InChIInChI=1S/C52H44N4O4.2C32H30F6N4O4/c1-7-19-37(20-8-1)33-57-45-31-43(53-51(55-45)59-35-39-23-11-3-12-24-39)49-47(41-27-15-5-16-28-41)50(48(49)42-29-17-6-18-30-42)44-32-46(58-34-38-21-9-2-10-22-38)56-52(54-44)60-36-40-25-13-4-14-26-40;2*1-3-43-29-39-21(15-23(41-29)45-17-31(33,34)35)27-25(19-11-7-5-8-12-19)28(26(27)20-13-9-6-10-14-20)22-16-24(46-18-32(36,37)38)42-30(40-22)44-4-2/h1-32,47-50H,33-36H2;2*5-16,25-28H,3-4,17-18H2,1-2H3
InChIKeyLGVXTKOEUNZTQR-UHFFFAOYSA-N
XLogP25.82
TPSA265.44 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds40
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002086.16
LogP ≤ 525.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 4-[3-[2,6-bis(phenylmethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(phenylmethoxy)pyrimidine;bis(2-ethoxy-4-[3-[2-ethoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-6-(2,2,2-trifluoroethoxy)pyrimidine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,6-bis(phenylmethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(phenylmethoxy)pyrimidine;bis(2-ethoxy-4-[3-[2-ethoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-6-(2,2,2-trifluoroethoxy)pyrimidine)?
The IUPAC name of 4-[3-[2,6-bis(phenylmethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(phenylmethoxy)pyrimidine;bis(2-ethoxy-4-[3-[2-ethoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-6-(2,2,2-trifluoroethoxy)pyrimidine) (CID 159347071) is 4-[3-[2,6-bis(phenylmethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(phenylmethoxy)pyrimidine;bis(2-ethoxy-4-[3-[2-ethoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-6-(2,2,2-trifluoroethoxy)pyrimidine).
What is the SMILES notation for 4-[3-[2,6-bis(phenylmethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(phenylmethoxy)pyrimidine;bis(2-ethoxy-4-[3-[2-ethoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-6-(2,2,2-trifluoroethoxy)pyrimidine)?
The canonical SMILES for 4-[3-[2,6-bis(phenylmethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(phenylmethoxy)pyrimidine;bis(2-ethoxy-4-[3-[2-ethoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-6-(2,2,2-trifluoroethoxy)pyrimidine) is CCOc1nc(OCC(F)(F)F)cc(C2C(c3ccccc3)C(c3cc(OCC(F)(F)F)nc(OCC)n3)C2c2ccccc2)n1.CCOc1nc(OCC(F)(F)F)cc(C2C(c3ccccc3)C(c3cc(OCC(F)(F)F)nc(OCC)n3)C2c2ccccc2)n1.c1ccc(COc2cc(C3C(c4ccccc4)C(c4cc(OCc5ccccc5)nc(OCc5ccccc5)n4)C3c3ccccc3)nc(OCc3ccccc3)n2)cc1.
What is the InChIKey of 4-[3-[2,6-bis(phenylmethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(phenylmethoxy)pyrimidine;bis(2-ethoxy-4-[3-[2-ethoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-6-(2,2,2-trifluoroethoxy)pyrimidine)?
The InChIKey is LGVXTKOEUNZTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N4O4.2C32H30F6N4O4/c1-7-19-37(20-8-1)33-57-45-31-43(53-51(55-45)59-35-39-23-11-3-12-24-39)49-47(41-27-15-5-16-28-41)50(48(49)42-29-17-6-18-30-42)44-32-46(58-34-38-21-9-2-10-22-38)56-52(54-44)60-36-40-25-13-4-14-26-40;2*1-3-43-29-39-21(15-23(41-29)45-17-31(33,34)35)27-25(19-11-7-5-8-12-19)28(26(27)20-13-9-6-10-14-20)22-16-24(46-18-32(36,37)38)42-30(40-22)44-4-2/h1-32,47-50H,33-36H2;2*5-16,25-28H,3-4,17-18H2,1-2H3.
What are the key properties of 4-[3-[2,6-bis(phenylmethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(phenylmethoxy)pyrimidine;bis(2-ethoxy-4-[3-[2-ethoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-6-(2,2,2-trifluoroethoxy)pyrimidine)?
4-[3-[2,6-bis(phenylmethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(phenylmethoxy)pyrimidine;bis(2-ethoxy-4-[3-[2-ethoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-6-(2,2,2-trifluoroethoxy)pyrimidine) has a molecular weight of 2086.16 g/mol, XLogP of 25.82, 40 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,6-bis(phenylmethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(phenylmethoxy)pyrimidine;bis(2-ethoxy-4-[3-[2-ethoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-6-(2,2,2-trifluoroethoxy)pyrimidine) is sourced from PubChem (CID 159347071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).