1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one

C49H45N3O6 — CID 11803320

IUPAC1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
SMILESCOc1ccc(C(Nc2ccn([C@H]3C[C@H](OC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)[C@@H](CO)O3)c(=O)n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C49H45N3O6/c1-55-41-27-23-37(24-28-41)48(35-15-7-3-8-16-35,36-17-9-4-10-18-36)51-45-31-32-52(47(54)50-45)46-33-43(44(34-53)57-46)58-49(38-19-11-5-12-20-38,39-21-13-6-14-22-39)40-25-29-42(56-2)30-26-40/h3-32,43-44,46,53H,33-34H2,1-2H3,(H,50,51,54)/t43-,44+,46+/m0/s1
InChIKeyWIECTFCEWRODIE-UFCNIINJSA-N
MW771.91 g/mol
LogP8.32
Rot. Bonds14

About 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one

1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one (PubChem CID 11803320) has the molecular formula C49H45N3O6 and a molecular weight of 771.91 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
PubChem CID11803320
Molecular FormulaC49H45N3O6
Molecular Weight771.91 g/mol
Exact Mass771.33
IUPAC Name1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
SMILESCOc1ccc(C(Nc2ccn([C@H]3C[C@H](OC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)[C@@H](CO)O3)c(=O)n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C49H45N3O6/c1-55-41-27-23-37(24-28-41)48(35-15-7-3-8-16-35,36-17-9-4-10-18-36)51-45-31-32-52(47(54)50-45)46-33-43(44(34-53)57-46)58-49(38-19-11-5-12-20-38,39-21-13-6-14-22-39)40-25-29-42(56-2)30-26-40/h3-32,43-44,46,53H,33-34H2,1-2H3,(H,50,51,54)/t43-,44+,46+/m0/s1
InChIKeyWIECTFCEWRODIE-UFCNIINJSA-N
XLogP8.32
TPSA104.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.91
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2S,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 56845776
[(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate
CID 10700945
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one
CID 68542164
1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 169068441
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-4-(tritylamino)pyrimidin-2-one
CID 101072596
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)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[chloro(dimethylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4-phenacylpyrimidin-2-one;1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-4-phenacylpyrimidin-2-one
CID 164963093
4-(2-aminoethylamino)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one
CID 11753081
4-(2-aminoethylamino)-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 13008480
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]pyrimidin-2-one
CID 44613593
N-[1-[(2S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093414
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] phosphate
CID 134885514

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one?
The IUPAC name of 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one (CID 11803320) is 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one?
The canonical SMILES for 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one is COc1ccc(C(Nc2ccn([C@H]3C[C@H](OC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)[C@@H](CO)O3)c(=O)n2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one?
The InChIKey is WIECTFCEWRODIE-UFCNIINJSA-N. The full InChI is InChI=1S/C49H45N3O6/c1-55-41-27-23-37(24-28-41)48(35-15-7-3-8-16-35,36-17-9-4-10-18-36)51-45-31-32-52(47(54)50-45)46-33-43(44(34-53)57-46)58-49(38-19-11-5-12-20-38,39-21-13-6-14-22-39)40-25-29-42(56-2)30-26-40/h3-32,43-44,46,53H,33-34H2,1-2H3,(H,50,51,54)/t43-,44+,46+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one?
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one has a molecular weight of 771.91 g/mol, XLogP of 8.32, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one is sourced from PubChem (CID 11803320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).