1-[[(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol

C17H28N4O4 — CID 86285510

IUPAC1-[[(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol
SMILESCOc1cc(OC)nc(N2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)n1
InChIInChI=1S/C17H28N4O4/c1-24-15-7-16(25-2)19-17(18-15)21-9-12(13(10-21)11-22)8-20-5-3-14(23)4-6-20/h7,12-14,22-23H,3-6,8-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyKNOMZVBWGLOLQU-CHWSQXEVSA-N
MW352.44 g/mol
LogP-0.00
Rot. Bonds6

About 1-[[(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol

1-[[(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol (PubChem CID 86285510) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[[(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol
PubChem CID86285510
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name1-[[(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol
SMILESCOc1cc(OC)nc(N2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)n1
InChIInChI=1S/C17H28N4O4/c1-24-15-7-16(25-2)19-17(18-15)21-9-12(13(10-21)11-22)8-20-5-3-14(23)4-6-20/h7,12-14,22-23H,3-6,8-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyKNOMZVBWGLOLQU-CHWSQXEVSA-N
XLogP-0.00
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol (CID 86285510) is 1-[[(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol is COc1cc(OC)nc(N2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)n1.
What is the InChIKey of 1-[[(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol?
The InChIKey is KNOMZVBWGLOLQU-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-24-15-7-16(25-2)19-17(18-15)21-9-12(13(10-21)11-22)8-20-5-3-14(23)4-6-20/h7,12-14,22-23H,3-6,8-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 1-[[(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol?
1-[[(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol has a molecular weight of 352.44 g/mol, XLogP of -0.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 86285510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).