4-(3-deuteriospiro[5.5]undecan-3-yl)-2-dibenzofuran-4-yl-5-(trideuteriomethyl)pyrimidine

C28H30N2O — CID 172534744

IUPAC4-(3-deuteriospiro[5.5]undecan-3-yl)-2-dibenzofuran-4-yl-5-(trideuteriomethyl)pyrimidine
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2ccccc23)nc1C1([2H])CCC2(CCCCC2)CC1
InChIInChI=1S/C28H30N2O/c1-19-18-29-27(23-10-7-9-22-21-8-3-4-11-24(21)31-26(22)23)30-25(19)20-12-16-28(17-13-20)14-5-2-6-15-28/h3-4,7-11,18,20H,2,5-6,12-17H2,1H3/i1D3,20D
InChIKeyFCTBMAHXEHQUBX-SURGUCNUSA-N
MW414.59 g/mol
LogP7.96
Rot. Bonds3

About 4-(3-deuteriospiro[5.5]undecan-3-yl)-2-dibenzofuran-4-yl-5-(trideuteriomethyl)pyrimidine

4-(3-deuteriospiro[5.5]undecan-3-yl)-2-dibenzofuran-4-yl-5-(trideuteriomethyl)pyrimidine (PubChem CID 172534744) has the molecular formula C28H30N2O and a molecular weight of 414.59 g/mol. Its IUPAC name is 4-(3-deuteriospiro[5.5]undecan-3-yl)-2-dibenzofuran-4-yl-5-(trideuteriomethyl)pyrimidine.

Molecular Properties

Compound Name4-(3-deuteriospiro[5.5]undecan-3-yl)-2-dibenzofuran-4-yl-5-(trideuteriomethyl)pyrimidine
PubChem CID172534744
Molecular FormulaC28H30N2O
Molecular Weight414.59 g/mol
Exact Mass414.26
IUPAC Name4-(3-deuteriospiro[5.5]undecan-3-yl)-2-dibenzofuran-4-yl-5-(trideuteriomethyl)pyrimidine
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2ccccc23)nc1C1([2H])CCC2(CCCCC2)CC1
InChIInChI=1S/C28H30N2O/c1-19-18-29-27(23-10-7-9-22-21-8-3-4-11-24(21)31-26(22)23)30-25(19)20-12-16-28(17-13-20)14-5-2-6-15-28/h3-4,7-11,18,20H,2,5-6,12-17H2,1H3/i1D3,20D
InChIKeyFCTBMAHXEHQUBX-SURGUCNUSA-N
XLogP7.96
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-5-(trideuteriomethyl)pyridine
CID 176583641
4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 176846616
2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 162503576
4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 166588109
2-dibenzofuran-4-yl-5-[3-(2-dibenzofuran-4-ylpyrimidin-5-yl)naphthalen-2-yl]pyrimidine
CID 118477908
2-dibenzofuran-4-yl-4-(4-phenylphenyl)-1,3,5-triazine
CID 134180001
2,4-di(dibenzofuran-4-yl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 163620133
2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 162503562
2-dibenzofuran-4-yl-4-[4-fluoro-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
CID 159938299
4-(1-deuteriocyclohexyl)dibenzofuran
CID 157279405
2-dibenzofuran-4-yl-4-phenyl-6-[4-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-1-yl]-1,3,5-triazine
CID 155481121
2-dibenzofuran-4-yl-4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 177112899

Frequently Asked Questions

What is the IUPAC name of 4-(3-deuteriospiro[5.5]undecan-3-yl)-2-dibenzofuran-4-yl-5-(trideuteriomethyl)pyrimidine?
The IUPAC name of 4-(3-deuteriospiro[5.5]undecan-3-yl)-2-dibenzofuran-4-yl-5-(trideuteriomethyl)pyrimidine (CID 172534744) is 4-(3-deuteriospiro[5.5]undecan-3-yl)-2-dibenzofuran-4-yl-5-(trideuteriomethyl)pyrimidine.
What is the SMILES notation for 4-(3-deuteriospiro[5.5]undecan-3-yl)-2-dibenzofuran-4-yl-5-(trideuteriomethyl)pyrimidine?
The canonical SMILES for 4-(3-deuteriospiro[5.5]undecan-3-yl)-2-dibenzofuran-4-yl-5-(trideuteriomethyl)pyrimidine is [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2ccccc23)nc1C1([2H])CCC2(CCCCC2)CC1.
What is the InChIKey of 4-(3-deuteriospiro[5.5]undecan-3-yl)-2-dibenzofuran-4-yl-5-(trideuteriomethyl)pyrimidine?
The InChIKey is FCTBMAHXEHQUBX-SURGUCNUSA-N. The full InChI is InChI=1S/C28H30N2O/c1-19-18-29-27(23-10-7-9-22-21-8-3-4-11-24(21)31-26(22)23)30-25(19)20-12-16-28(17-13-20)14-5-2-6-15-28/h3-4,7-11,18,20H,2,5-6,12-17H2,1H3/i1D3,20D.
What are the key properties of 4-(3-deuteriospiro[5.5]undecan-3-yl)-2-dibenzofuran-4-yl-5-(trideuteriomethyl)pyrimidine?
4-(3-deuteriospiro[5.5]undecan-3-yl)-2-dibenzofuran-4-yl-5-(trideuteriomethyl)pyrimidine has a molecular weight of 414.59 g/mol, XLogP of 7.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-deuteriospiro[5.5]undecan-3-yl)-2-dibenzofuran-4-yl-5-(trideuteriomethyl)pyrimidine is sourced from PubChem (CID 172534744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).