1-[(4-methoxyphenyl)methyl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]pyrimidin-2-one

C46H47N3O7 — CID 102303901

IUPAC1-[(4-methoxyphenyl)methyl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]pyrimidin-2-one
SMILESCOc1ccc(Cn2ccc(N[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)nc2=O)cc1
InChIInChI=1S/C46H47N3O7/c1-51-39-24-22-34(23-25-39)28-49-27-26-41(48-46(49)50)47-45-44(55-32-38-20-12-5-13-21-38)43(54-31-37-18-10-4-11-19-37)42(53-30-36-16-8-3-9-17-36)40(56-45)33-52-29-35-14-6-2-7-15-35/h2-27,40,42-45H,28-33H2,1H3,(H,47,48,50)/t40-,42-,43+,44+,45-/m1/s1
InChIKeyFVNDIXJRNXYWFT-WABJNXAHSA-N
MW753.90 g/mol
LogP7.41
Rot. Bonds18

About 1-[(4-methoxyphenyl)methyl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]pyrimidin-2-one

1-[(4-methoxyphenyl)methyl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]pyrimidin-2-one (PubChem CID 102303901) has the molecular formula C46H47N3O7 and a molecular weight of 753.90 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]pyrimidin-2-one
PubChem CID102303901
Molecular FormulaC46H47N3O7
Molecular Weight753.90 g/mol
Exact Mass753.34
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]pyrimidin-2-one
SMILESCOc1ccc(Cn2ccc(N[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)nc2=O)cc1
InChIInChI=1S/C46H47N3O7/c1-51-39-24-22-34(23-25-39)28-49-27-26-41(48-46(49)50)47-45-44(55-32-38-20-12-5-13-21-38)43(54-31-37-18-10-4-11-19-37)42(53-30-36-16-8-3-9-17-36)40(56-45)33-52-29-35-14-6-2-7-15-35/h2-27,40,42-45H,28-33H2,1H3,(H,47,48,50)/t40-,42-,43+,44+,45-/m1/s1
InChIKeyFVNDIXJRNXYWFT-WABJNXAHSA-N
XLogP7.41
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.90
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[(4-methoxyphenyl)methyl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]pyrimidin-2-one with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10951949
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-[(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]carbamate
CID 101408323
(2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10864943
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660
1-[(2S,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethane-1,2-diol
CID 25170284
(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
(2S,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-3-[(2S,3S,4R,5R)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolane
CID 46895701
N-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 10627095
(2S,3R,4S,5R,6R)-2-(4-methoxyphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101216183

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]pyrimidin-2-one?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]pyrimidin-2-one (CID 102303901) is 1-[(4-methoxyphenyl)methyl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]pyrimidin-2-one.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]pyrimidin-2-one?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]pyrimidin-2-one is COc1ccc(Cn2ccc(N[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)nc2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]pyrimidin-2-one?
The InChIKey is FVNDIXJRNXYWFT-WABJNXAHSA-N. The full InChI is InChI=1S/C46H47N3O7/c1-51-39-24-22-34(23-25-39)28-49-27-26-41(48-46(49)50)47-45-44(55-32-38-20-12-5-13-21-38)43(54-31-37-18-10-4-11-19-37)42(53-30-36-16-8-3-9-17-36)40(56-45)33-52-29-35-14-6-2-7-15-35/h2-27,40,42-45H,28-33H2,1H3,(H,47,48,50)/t40-,42-,43+,44+,45-/m1/s1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]pyrimidin-2-one?
1-[(4-methoxyphenyl)methyl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]pyrimidin-2-one has a molecular weight of 753.90 g/mol, XLogP of 7.41, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]pyrimidin-2-one is sourced from PubChem (CID 102303901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).