1-[(2R,4R,5R)-4-amino-5-[3-(4-methoxyphenyl)-3,3-diphenylpropyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C31H33N3O4 — CID 158702146

IUPAC1-[(2R,4R,5R)-4-amino-5-[3-(4-methoxyphenyl)-3,3-diphenylpropyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(CC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2N)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H33N3O4/c1-21-20-34(30(36)33-29(21)35)28-19-26(32)27(38-28)17-18-31(22-9-5-3-6-10-22,23-11-7-4-8-12-23)24-13-15-25(37-2)16-14-24/h3-16,20,26-28H,17-19,32H2,1-2H3,(H,33,35,36)/t26-,27-,28-/m1/s1
InChIKeyUSHXKFZJGRLGKI-JCYYIGJDSA-N
MW511.62 g/mol
LogP4.28
Rot. Bonds8

About 1-[(2R,4R,5R)-4-amino-5-[3-(4-methoxyphenyl)-3,3-diphenylpropyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4R,5R)-4-amino-5-[3-(4-methoxyphenyl)-3,3-diphenylpropyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 158702146) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-amino-5-[3-(4-methoxyphenyl)-3,3-diphenylpropyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4R,5R)-4-amino-5-[3-(4-methoxyphenyl)-3,3-diphenylpropyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID158702146
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Name1-[(2R,4R,5R)-4-amino-5-[3-(4-methoxyphenyl)-3,3-diphenylpropyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(CC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2N)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H33N3O4/c1-21-20-34(30(36)33-29(21)35)28-19-26(32)27(38-28)17-18-31(22-9-5-3-6-10-22,23-11-7-4-8-12-23)24-13-15-25(37-2)16-14-24/h3-16,20,26-28H,17-19,32H2,1-2H3,(H,33,35,36)/t26-,27-,28-/m1/s1
InChIKeyUSHXKFZJGRLGKI-JCYYIGJDSA-N
XLogP4.28
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
1-[4-hydroxy-5-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 623452
1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 50989243
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14756973
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 14606960
ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate
CID 54108692
1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11556527
[(2S,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 92906881
[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethyl]arsanylmethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphonamidous acid
CID 173215795
[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium
CID 14444365
1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(difluorophosphoryloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10031919
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10909140

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-4-amino-5-[3-(4-methoxyphenyl)-3,3-diphenylpropyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4R,5R)-4-amino-5-[3-(4-methoxyphenyl)-3,3-diphenylpropyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 158702146) is 1-[(2R,4R,5R)-4-amino-5-[3-(4-methoxyphenyl)-3,3-diphenylpropyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4R,5R)-4-amino-5-[3-(4-methoxyphenyl)-3,3-diphenylpropyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4R,5R)-4-amino-5-[3-(4-methoxyphenyl)-3,3-diphenylpropyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(CC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2N)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(2R,4R,5R)-4-amino-5-[3-(4-methoxyphenyl)-3,3-diphenylpropyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is USHXKFZJGRLGKI-JCYYIGJDSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-21-20-34(30(36)33-29(21)35)28-19-26(32)27(38-28)17-18-31(22-9-5-3-6-10-22,23-11-7-4-8-12-23)24-13-15-25(37-2)16-14-24/h3-16,20,26-28H,17-19,32H2,1-2H3,(H,33,35,36)/t26-,27-,28-/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-4-amino-5-[3-(4-methoxyphenyl)-3,3-diphenylpropyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4R,5R)-4-amino-5-[3-(4-methoxyphenyl)-3,3-diphenylpropyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 511.62 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-4-amino-5-[3-(4-methoxyphenyl)-3,3-diphenylpropyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 158702146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).