1-[(1R)-1-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]but-3-yn-2-yl]oxyprop-2-ynyl]pyrimidine-2,4-dione

C31H26N2O5 — CID 11124010

IUPAC1-[(1R)-1-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]but-3-yn-2-yl]oxyprop-2-ynyl]pyrimidine-2,4-dione
SMILESC#C[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)O[C@H](C#C)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C31H26N2O5/c1-4-26(38-29(5-2)33-21-20-28(34)32-30(33)35)22-37-31(23-12-8-6-9-13-23,24-14-10-7-11-15-24)25-16-18-27(36-3)19-17-25/h1-2,6-21,26,29H,22H2,3H3,(H,32,34,35)/t26-,29+/m0/s1
InChIKeyULBRUKMFPBHMPY-LITSAYRRSA-N
MW506.56 g/mol
LogP3.70
Rot. Bonds10

About 1-[(1R)-1-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]but-3-yn-2-yl]oxyprop-2-ynyl]pyrimidine-2,4-dione

1-[(1R)-1-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]but-3-yn-2-yl]oxyprop-2-ynyl]pyrimidine-2,4-dione (PubChem CID 11124010) has the molecular formula C31H26N2O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is 1-[(1R)-1-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]but-3-yn-2-yl]oxyprop-2-ynyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R)-1-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]but-3-yn-2-yl]oxyprop-2-ynyl]pyrimidine-2,4-dione
PubChem CID11124010
Molecular FormulaC31H26N2O5
Molecular Weight506.56 g/mol
Exact Mass506.18
IUPAC Name1-[(1R)-1-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]but-3-yn-2-yl]oxyprop-2-ynyl]pyrimidine-2,4-dione
SMILESC#C[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)O[C@H](C#C)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C31H26N2O5/c1-4-26(38-29(5-2)33-21-20-28(34)32-30(33)35)22-37-31(23-12-8-6-9-13-23,24-14-10-7-11-15-24)25-16-18-27(36-3)19-17-25/h1-2,6-21,26,29H,22H2,3H3,(H,32,34,35)/t26-,29+/m0/s1
InChIKeyULBRUKMFPBHMPY-LITSAYRRSA-N
XLogP3.70
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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,3R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 102439160
1-methoxy-4-[(4-methoxyphenyl)-[(2S)-2-methylbutoxy]-phenylmethyl]benzene
CID 166649952
1-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-5-bromopyrimidine-2,4-dione
CID 54753566
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
4-[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propoxy]-4-oxobutanoic acid;[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl] 4-oxohexanoate;N,N-diethylethanamine
CID 159095062
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11039002
1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68760496
3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-1H-pyrimidine-2,4-dione
CID 170329075
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanol
CID 11112996

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]but-3-yn-2-yl]oxyprop-2-ynyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1R)-1-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]but-3-yn-2-yl]oxyprop-2-ynyl]pyrimidine-2,4-dione (CID 11124010) is 1-[(1R)-1-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]but-3-yn-2-yl]oxyprop-2-ynyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R)-1-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]but-3-yn-2-yl]oxyprop-2-ynyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R)-1-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]but-3-yn-2-yl]oxyprop-2-ynyl]pyrimidine-2,4-dione is C#C[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)O[C@H](C#C)n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(1R)-1-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]but-3-yn-2-yl]oxyprop-2-ynyl]pyrimidine-2,4-dione?
The InChIKey is ULBRUKMFPBHMPY-LITSAYRRSA-N. The full InChI is InChI=1S/C31H26N2O5/c1-4-26(38-29(5-2)33-21-20-28(34)32-30(33)35)22-37-31(23-12-8-6-9-13-23,24-14-10-7-11-15-24)25-16-18-27(36-3)19-17-25/h1-2,6-21,26,29H,22H2,3H3,(H,32,34,35)/t26-,29+/m0/s1.
What are the key properties of 1-[(1R)-1-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]but-3-yn-2-yl]oxyprop-2-ynyl]pyrimidine-2,4-dione?
1-[(1R)-1-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]but-3-yn-2-yl]oxyprop-2-ynyl]pyrimidine-2,4-dione has a molecular weight of 506.56 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]but-3-yn-2-yl]oxyprop-2-ynyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11124010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).