1-[(2R,5S)-4-imidazol-1-yl-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione

C32H28N4O5 — CID 15060390

IUPAC1-[(2R,5S)-4-imidazol-1-yl-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C=C2n2ccnc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H28N4O5/c1-39-26-14-12-25(13-15-26)32(23-8-4-2-5-9-23,24-10-6-3-7-11-24)40-21-28-27(35-19-17-33-22-35)20-30(41-28)36-18-16-29(37)34-31(36)38/h2-20,22,28,30H,21H2,1H3,(H,34,37,38)/t28-,30-/m1/s1
InChIKeyBEFMZVCUAVBVJJ-PQHLKRTFSA-N
MW548.60 g/mol
LogP4.19
Rot. Bonds9

About 1-[(2R,5S)-4-imidazol-1-yl-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione

1-[(2R,5S)-4-imidazol-1-yl-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione (PubChem CID 15060390) has the molecular formula C32H28N4O5 and a molecular weight of 548.60 g/mol. Its IUPAC name is 1-[(2R,5S)-4-imidazol-1-yl-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5S)-4-imidazol-1-yl-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
PubChem CID15060390
Molecular FormulaC32H28N4O5
Molecular Weight548.60 g/mol
Exact Mass548.21
IUPAC Name1-[(2R,5S)-4-imidazol-1-yl-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C=C2n2ccnc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H28N4O5/c1-39-26-14-12-25(13-15-26)32(23-8-4-2-5-9-23,24-10-6-3-7-11-24)40-21-28-27(35-19-17-33-22-35)20-30(41-28)36-18-16-29(37)34-31(36)38/h2-20,22,28,30H,21H2,1H3,(H,34,37,38)/t28-,30-/m1/s1
InChIKeyBEFMZVCUAVBVJJ-PQHLKRTFSA-N
XLogP4.19
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 124898084
1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 51689230
1-[(2R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-(2-sulfanylethylsulfanyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 14887997
1-[(2R,3R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 102439160
1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68760496
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11039002
1-[(1R,2R,4S,5S)-6-benzyl-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 14375699
2-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]acetonitrile
CID 102150200
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(methylsulfanylmethoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 176885427
1-[(2R,5S)-5-(trityloxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 11091653
1-[(2R,3R,4S,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 10674089
1-[(3aR,4R,6R,6aR)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CID 11433676

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-imidazol-1-yl-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5S)-4-imidazol-1-yl-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione (CID 15060390) is 1-[(2R,5S)-4-imidazol-1-yl-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5S)-4-imidazol-1-yl-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5S)-4-imidazol-1-yl-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C=C2n2ccnc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(2R,5S)-4-imidazol-1-yl-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione?
The InChIKey is BEFMZVCUAVBVJJ-PQHLKRTFSA-N. The full InChI is InChI=1S/C32H28N4O5/c1-39-26-14-12-25(13-15-26)32(23-8-4-2-5-9-23,24-10-6-3-7-11-24)40-21-28-27(35-19-17-33-22-35)20-30(41-28)36-18-16-29(37)34-31(36)38/h2-20,22,28,30H,21H2,1H3,(H,34,37,38)/t28-,30-/m1/s1.
What are the key properties of 1-[(2R,5S)-4-imidazol-1-yl-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione?
1-[(2R,5S)-4-imidazol-1-yl-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione has a molecular weight of 548.60 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-imidazol-1-yl-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 15060390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).