1-[(2R,4S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-4-[[4-(9H-xanthen-9-ylmethoxy)phenyl]methoxy]pyrimidin-2-one

C32H32N2O6 — CID 166679378

IUPAC1-[(2R,4S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-4-[[4-(9H-xanthen-9-ylmethoxy)phenyl]methoxy]pyrimidin-2-one
SMILESCc1cn([C@H]2C[C@H](C)C(CO)O2)c(=O)nc1OCc1ccc(OCC2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C32H32N2O6/c1-20-15-30(40-29(20)17-35)34-16-21(2)31(33-32(34)36)38-18-22-11-13-23(14-12-22)37-19-26-24-7-3-5-9-27(24)39-28-10-6-4-8-25(26)28/h3-14,16,20,26,29-30,35H,15,17-19H2,1-2H3/t20-,29?,30+/m0/s1
InChIKeyJYJYUQXLRVIMKI-BUVZGADESA-N
MW540.62 g/mol
LogP5.36
Rot. Bonds8

About 1-[(2R,4S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-4-[[4-(9H-xanthen-9-ylmethoxy)phenyl]methoxy]pyrimidin-2-one

1-[(2R,4S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-4-[[4-(9H-xanthen-9-ylmethoxy)phenyl]methoxy]pyrimidin-2-one (PubChem CID 166679378) has the molecular formula C32H32N2O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 1-[(2R,4S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-4-[[4-(9H-xanthen-9-ylmethoxy)phenyl]methoxy]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-4-[[4-(9H-xanthen-9-ylmethoxy)phenyl]methoxy]pyrimidin-2-one
PubChem CID166679378
Molecular FormulaC32H32N2O6
Molecular Weight540.62 g/mol
Exact Mass540.23
IUPAC Name1-[(2R,4S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-4-[[4-(9H-xanthen-9-ylmethoxy)phenyl]methoxy]pyrimidin-2-one
SMILESCc1cn([C@H]2C[C@H](C)C(CO)O2)c(=O)nc1OCc1ccc(OCC2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C32H32N2O6/c1-20-15-30(40-29(20)17-35)34-16-21(2)31(33-32(34)36)38-18-22-11-13-23(14-12-22)37-19-26-24-7-3-5-9-27(24)39-28-10-6-4-8-25(26)28/h3-14,16,20,26,29-30,35H,15,17-19H2,1-2H3/t20-,29?,30+/m0/s1
InChIKeyJYJYUQXLRVIMKI-BUVZGADESA-N
XLogP5.36
TPSA92.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(hydroxymethoxy)phenyl]methoxy]-5-methylpyrimidin-2-one
CID 166679294
4-[[4-[2-(9-ethylcarbazol-3-yl)-2-oxoethoxy]phenyl]methoxy]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 166679194
1-[(3R,5R)-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]-4-[(4-methoxyphenyl)methoxy]-5-methylpyrimidin-2-one
CID 163779576
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate
CID 142513559
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 12071204
4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 57212120
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one
CID 102217394
4-amino-1-[5-(hydroxymethyl)-4-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59552995
3-[4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-6-methylfuro[2,3-d]pyrimidin-2-one
CID 90975307
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-4-[7-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxyheptoxy]-5-methylpyrimidin-2-one
CID 66559321
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-pyrrolidin-1-ylpyrimidin-2-one
CID 165413697

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-4-[[4-(9H-xanthen-9-ylmethoxy)phenyl]methoxy]pyrimidin-2-one?
The IUPAC name of 1-[(2R,4S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-4-[[4-(9H-xanthen-9-ylmethoxy)phenyl]methoxy]pyrimidin-2-one (CID 166679378) is 1-[(2R,4S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-4-[[4-(9H-xanthen-9-ylmethoxy)phenyl]methoxy]pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-4-[[4-(9H-xanthen-9-ylmethoxy)phenyl]methoxy]pyrimidin-2-one?
The canonical SMILES for 1-[(2R,4S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-4-[[4-(9H-xanthen-9-ylmethoxy)phenyl]methoxy]pyrimidin-2-one is Cc1cn([C@H]2C[C@H](C)C(CO)O2)c(=O)nc1OCc1ccc(OCC2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 1-[(2R,4S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-4-[[4-(9H-xanthen-9-ylmethoxy)phenyl]methoxy]pyrimidin-2-one?
The InChIKey is JYJYUQXLRVIMKI-BUVZGADESA-N. The full InChI is InChI=1S/C32H32N2O6/c1-20-15-30(40-29(20)17-35)34-16-21(2)31(33-32(34)36)38-18-22-11-13-23(14-12-22)37-19-26-24-7-3-5-9-27(24)39-28-10-6-4-8-25(26)28/h3-14,16,20,26,29-30,35H,15,17-19H2,1-2H3/t20-,29?,30+/m0/s1.
What are the key properties of 1-[(2R,4S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-4-[[4-(9H-xanthen-9-ylmethoxy)phenyl]methoxy]pyrimidin-2-one?
1-[(2R,4S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-4-[[4-(9H-xanthen-9-ylmethoxy)phenyl]methoxy]pyrimidin-2-one has a molecular weight of 540.62 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-methyl-4-[[4-(9H-xanthen-9-ylmethoxy)phenyl]methoxy]pyrimidin-2-one is sourced from PubChem (CID 166679378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).