5-methyl-3-(phenylmethoxymethyl)-1-[(1R,3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione

C33H36N2O5 — CID 11606312

IUPAC5-methyl-3-(phenylmethoxymethyl)-1-[(1R,3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione
SMILESCc1cn([C@@H]2C[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C2)c(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C33H36N2O5/c1-25-19-34(33(37)35(32(25)36)24-39-21-27-13-7-3-8-14-27)30-17-29(23-38-20-26-11-5-2-6-12-26)31(18-30)40-22-28-15-9-4-10-16-28/h2-16,19,29-31H,17-18,20-24H2,1H3/t29-,30-,31+/m1/s1
InChIKeyDUPOTWVHBJAJIL-OLUZHXLYSA-N
MW540.66 g/mol
LogP5.25
Rot. Bonds12

About 5-methyl-3-(phenylmethoxymethyl)-1-[(1R,3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione

5-methyl-3-(phenylmethoxymethyl)-1-[(1R,3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione (PubChem CID 11606312) has the molecular formula C33H36N2O5 and a molecular weight of 540.66 g/mol. Its IUPAC name is 5-methyl-3-(phenylmethoxymethyl)-1-[(1R,3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-3-(phenylmethoxymethyl)-1-[(1R,3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione
PubChem CID11606312
Molecular FormulaC33H36N2O5
Molecular Weight540.66 g/mol
Exact Mass540.26
IUPAC Name5-methyl-3-(phenylmethoxymethyl)-1-[(1R,3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione
SMILESCc1cn([C@@H]2C[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C2)c(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C33H36N2O5/c1-25-19-34(33(37)35(32(25)36)24-39-21-27-13-7-3-8-14-27)30-17-29(23-38-20-26-11-5-2-6-12-26)31(18-30)40-22-28-15-9-4-10-16-28/h2-16,19,29-31H,17-18,20-24H2,1H3/t29-,30-,31+/m1/s1
InChIKeyDUPOTWVHBJAJIL-OLUZHXLYSA-N
XLogP5.25
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4S)-5-hydroxy-4-methyloxolan-2-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59973990
3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100910495
3-benzyl-5-methyl-1-(4-phenylmethoxy-5-propan-2-yloxolan-2-yl)pyrimidine-2,4-dione
CID 70897665
3-benzyl-5-methyl-1-(4-phenylmethoxy-5-propyloxolan-2-yl)pyrimidine-2,4-dione;ethane
CID 143737192
1-[(1S,6S,8R,9R,11S)-11-methoxy-2-oxo-7,10-dioxatricyclo[6.2.1.01,6]undec-3-en-9-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 118028690
[(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 10930571
1-[(2R,4aR,7R,8S,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 58062025
ethyl 2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]acetate
CID 18415006
[(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate
CID 11479329
2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione
CID 20707005
[(1R,2R,3R,4R)-4-methoxy-2,3-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 101171372
(6S,7S,8R,9aS)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,6,7,8,9,9a-hexahydroquinolizin-4-one
CID 42640032

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(phenylmethoxymethyl)-1-[(1R,3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-3-(phenylmethoxymethyl)-1-[(1R,3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione (CID 11606312) is 5-methyl-3-(phenylmethoxymethyl)-1-[(1R,3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-3-(phenylmethoxymethyl)-1-[(1R,3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-3-(phenylmethoxymethyl)-1-[(1R,3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione is Cc1cn([C@@H]2C[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C2)c(=O)n(COCc2ccccc2)c1=O.
What is the InChIKey of 5-methyl-3-(phenylmethoxymethyl)-1-[(1R,3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione?
The InChIKey is DUPOTWVHBJAJIL-OLUZHXLYSA-N. The full InChI is InChI=1S/C33H36N2O5/c1-25-19-34(33(37)35(32(25)36)24-39-21-27-13-7-3-8-14-27)30-17-29(23-38-20-26-11-5-2-6-12-26)31(18-30)40-22-28-15-9-4-10-16-28/h2-16,19,29-31H,17-18,20-24H2,1H3/t29-,30-,31+/m1/s1.
What are the key properties of 5-methyl-3-(phenylmethoxymethyl)-1-[(1R,3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione?
5-methyl-3-(phenylmethoxymethyl)-1-[(1R,3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione has a molecular weight of 540.66 g/mol, XLogP of 5.25, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(phenylmethoxymethyl)-1-[(1R,3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11606312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).