5-[[3-(3-chlorophenoxy)phenyl]methyl]-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione

C21H21ClN2O6 — CID 10320629

IUPAC5-[[3-(3-chlorophenoxy)phenyl]methyl]-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(COC(CO)CO)cc1Cc1cccc(Oc2cccc(Cl)c2)c1
InChIInChI=1S/C21H21ClN2O6/c22-16-4-2-6-18(9-16)30-17-5-1-3-14(8-17)7-15-10-24(21(28)23-20(15)27)13-29-19(11-25)12-26/h1-6,8-10,19,25-26H,7,11-13H2,(H,23,27,28)
InChIKeyMIQRENLFQHXQKA-UHFFFAOYSA-N
MW432.86 g/mol
LogP1.90
Rot. Bonds9

About 5-[[3-(3-chlorophenoxy)phenyl]methyl]-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione

5-[[3-(3-chlorophenoxy)phenyl]methyl]-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione (PubChem CID 10320629) has the molecular formula C21H21ClN2O6 and a molecular weight of 432.86 g/mol. Its IUPAC name is 5-[[3-(3-chlorophenoxy)phenyl]methyl]-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-(3-chlorophenoxy)phenyl]methyl]-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione
PubChem CID10320629
Molecular FormulaC21H21ClN2O6
Molecular Weight432.86 g/mol
Exact Mass432.11
IUPAC Name5-[[3-(3-chlorophenoxy)phenyl]methyl]-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(COC(CO)CO)cc1Cc1cccc(Oc2cccc(Cl)c2)c1
InChIInChI=1S/C21H21ClN2O6/c22-16-4-2-6-18(9-16)30-17-5-1-3-14(8-17)7-15-10-24(21(28)23-20(15)27)13-29-19(11-25)12-26/h1-6,8-10,19,25-26H,7,11-13H2,(H,23,27,28)
InChIKeyMIQRENLFQHXQKA-UHFFFAOYSA-N
XLogP1.90
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-chlorophenoxy)phenyl]methyl]-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[[3-(3-chlorophenoxy)phenyl]methyl]-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione (CID 10320629) is 5-[[3-(3-chlorophenoxy)phenyl]methyl]-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[3-(3-chlorophenoxy)phenyl]methyl]-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[[3-(3-chlorophenoxy)phenyl]methyl]-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(COC(CO)CO)cc1Cc1cccc(Oc2cccc(Cl)c2)c1.
What is the InChIKey of 5-[[3-(3-chlorophenoxy)phenyl]methyl]-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione?
The InChIKey is MIQRENLFQHXQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O6/c22-16-4-2-6-18(9-16)30-17-5-1-3-14(8-17)7-15-10-24(21(28)23-20(15)27)13-29-19(11-25)12-26/h1-6,8-10,19,25-26H,7,11-13H2,(H,23,27,28).
What are the key properties of 5-[[3-(3-chlorophenoxy)phenyl]methyl]-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione?
5-[[3-(3-chlorophenoxy)phenyl]methyl]-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione has a molecular weight of 432.86 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-chlorophenoxy)phenyl]methyl]-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 10320629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).