6-hydroxy-1-(2-hydroxyethoxymethyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione

C21H22N2O6 — CID 5287741

IUPAC6-hydroxy-1-(2-hydroxyethoxymethyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(COCCO)c(O)c1Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)
InChIKeyCAWXCABXSPTFRN-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.38
Rot. Bonds9

About 6-hydroxy-1-(2-hydroxyethoxymethyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione

6-hydroxy-1-(2-hydroxyethoxymethyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 5287741) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 6-hydroxy-1-(2-hydroxyethoxymethyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-1-(2-hydroxyethoxymethyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione
PubChem CID5287741
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name6-hydroxy-1-(2-hydroxyethoxymethyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(COCCO)c(O)c1Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)
InChIKeyCAWXCABXSPTFRN-UHFFFAOYSA-N
XLogP1.38
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethoxy)ethanol;phenoxymethylbenzene
CID 174311801
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione
CID 101335357
1-(2-hydroxyethoxymethyl)-5-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrimidine-2,4-dione
CID 54297114
1-(chloromethyl)-3-phenylmethoxybenzene
CID 13173490
6-hydroxy-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
CID 34175357
5-benzyl-3-[2-(3-carboxypropanoyloxy)ethoxymethyl]-2,6-dioxopyrimidin-4-olate
CID 22252192
[2-(3-phenylmethoxyphenyl)pyrimidin-5-yl]methanol
CID 172877663
2-[[2,4,6-trioxo-5-[(3-phenylmethoxyphenyl)methyl]-1,3-diazinan-1-yl]methoxy]ethyl acetate
CID 10455915
3,4-dihydroxy-7-phenylmethoxy-1H-quinolin-2-one
CID 139717983
1-(2-hydroxyethoxymethyl)-6-(naphthalen-1-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 509571
2-(2,6-difluoro-4-phenylmethoxyphenyl)ethanol
CID 134414342
[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methanol
CID 15385707

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(2-hydroxyethoxymethyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-1-(2-hydroxyethoxymethyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione (CID 5287741) is 6-hydroxy-1-(2-hydroxyethoxymethyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-1-(2-hydroxyethoxymethyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-1-(2-hydroxyethoxymethyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(COCCO)c(O)c1Cc1cccc(OCc2ccccc2)c1.
What is the InChIKey of 6-hydroxy-1-(2-hydroxyethoxymethyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is CAWXCABXSPTFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27).
What are the key properties of 6-hydroxy-1-(2-hydroxyethoxymethyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione?
6-hydroxy-1-(2-hydroxyethoxymethyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 398.42 g/mol, XLogP of 1.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(2-hydroxyethoxymethyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 5287741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).