(3R)-1-[5-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-4-methylpyrimidin-2-yl]pyrrolidin-3-ol

C17H19N3O4 — CID 136588610

IUPAC(3R)-1-[5-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-4-methylpyrimidin-2-yl]pyrrolidin-3-ol
SMILESCc1nc(N2CC[C@@H](O)C2)ncc1-c1cc2c(cc1CO)OCO2
InChIInChI=1S/C17H19N3O4/c1-10-14(6-18-17(19-10)20-3-2-12(22)7-20)13-5-16-15(23-9-24-16)4-11(13)8-21/h4-6,12,21-22H,2-3,7-9H2,1H3/t12-/m1/s1
InChIKeyYQGKEIVPUOKMIA-GFCCVEGCSA-N
MW329.36 g/mol
LogP1.24
Rot. Bonds3

About (3R)-1-[5-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-4-methylpyrimidin-2-yl]pyrrolidin-3-ol

(3R)-1-[5-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-4-methylpyrimidin-2-yl]pyrrolidin-3-ol (PubChem CID 136588610) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is (3R)-1-[5-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-4-methylpyrimidin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[5-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-4-methylpyrimidin-2-yl]pyrrolidin-3-ol
PubChem CID136588610
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name(3R)-1-[5-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-4-methylpyrimidin-2-yl]pyrrolidin-3-ol
SMILESCc1nc(N2CC[C@@H](O)C2)ncc1-c1cc2c(cc1CO)OCO2
InChIInChI=1S/C17H19N3O4/c1-10-14(6-18-17(19-10)20-3-2-12(22)7-20)13-5-16-15(23-9-24-16)4-11(13)8-21/h4-6,12,21-22H,2-3,7-9H2,1H3/t12-/m1/s1
InChIKeyYQGKEIVPUOKMIA-GFCCVEGCSA-N
XLogP1.24
TPSA87.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-4-methylpyrimidin-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[5-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-4-methylpyrimidin-2-yl]pyrrolidin-3-ol (CID 136588610) is (3R)-1-[5-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-4-methylpyrimidin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[5-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-4-methylpyrimidin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[5-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-4-methylpyrimidin-2-yl]pyrrolidin-3-ol is Cc1nc(N2CC[C@@H](O)C2)ncc1-c1cc2c(cc1CO)OCO2.
What is the InChIKey of (3R)-1-[5-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-4-methylpyrimidin-2-yl]pyrrolidin-3-ol?
The InChIKey is YQGKEIVPUOKMIA-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-10-14(6-18-17(19-10)20-3-2-12(22)7-20)13-5-16-15(23-9-24-16)4-11(13)8-21/h4-6,12,21-22H,2-3,7-9H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-1-[5-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-4-methylpyrimidin-2-yl]pyrrolidin-3-ol?
(3R)-1-[5-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-4-methylpyrimidin-2-yl]pyrrolidin-3-ol has a molecular weight of 329.36 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-4-methylpyrimidin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 136588610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).