4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid

C11H13Cl2N3O3 — CID 174192089

IUPAC4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(O)c2c(Cl)ncnc2Cl)CC1
InChIInChI=1S/C11H13Cl2N3O3/c12-9-7(10(13)15-5-14-9)8(17)6-1-3-16(4-2-6)11(18)19/h5-6,8,17H,1-4H2,(H,18,19)
InChIKeyZIDYPKUOOWBJQH-UHFFFAOYSA-N
MW306.15 g/mol
LogP2.21
Rot. Bonds2

About 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid

4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid (PubChem CID 174192089) has the molecular formula C11H13Cl2N3O3 and a molecular weight of 306.15 g/mol. Its IUPAC name is 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid
PubChem CID174192089
Molecular FormulaC11H13Cl2N3O3
Molecular Weight306.15 g/mol
Exact Mass305.03
IUPAC Name4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(O)c2c(Cl)ncnc2Cl)CC1
InChIInChI=1S/C11H13Cl2N3O3/c12-9-7(10(13)15-5-14-9)8(17)6-1-3-16(4-2-6)11(18)19/h5-6,8,17H,1-4H2,(H,18,19)
InChIKeyZIDYPKUOOWBJQH-UHFFFAOYSA-N
XLogP2.21
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid (CID 174192089) is 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(C(O)c2c(Cl)ncnc2Cl)CC1.
What is the InChIKey of 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid?
The InChIKey is ZIDYPKUOOWBJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3O3/c12-9-7(10(13)15-5-14-9)8(17)6-1-3-16(4-2-6)11(18)19/h5-6,8,17H,1-4H2,(H,18,19).
What are the key properties of 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid?
4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid has a molecular weight of 306.15 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 174192089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).