4-[2-[(2-chloropyrimidin-5-yl)amino]ethyl]piperidine-1,4-dicarboxylic acid

C13H17ClN4O4 — CID 123681216

IUPAC4-[2-[(2-chloropyrimidin-5-yl)amino]ethyl]piperidine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCC(CCNc2cnc(Cl)nc2)(C(=O)O)CC1
InChIInChI=1S/C13H17ClN4O4/c14-11-16-7-9(8-17-11)15-4-1-13(10(19)20)2-5-18(6-3-13)12(21)22/h7-8,15H,1-6H2,(H,19,20)(H,21,22)
InChIKeyDVCZRMVVAHYCQZ-UHFFFAOYSA-N
MW328.76 g/mol
LogP1.78
Rot. Bonds5

About 4-[2-[(2-chloropyrimidin-5-yl)amino]ethyl]piperidine-1,4-dicarboxylic acid

4-[2-[(2-chloropyrimidin-5-yl)amino]ethyl]piperidine-1,4-dicarboxylic acid (PubChem CID 123681216) has the molecular formula C13H17ClN4O4 and a molecular weight of 328.76 g/mol. Its IUPAC name is 4-[2-[(2-chloropyrimidin-5-yl)amino]ethyl]piperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-chloropyrimidin-5-yl)amino]ethyl]piperidine-1,4-dicarboxylic acid
PubChem CID123681216
Molecular FormulaC13H17ClN4O4
Molecular Weight328.76 g/mol
Exact Mass328.09
IUPAC Name4-[2-[(2-chloropyrimidin-5-yl)amino]ethyl]piperidine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCC(CCNc2cnc(Cl)nc2)(C(=O)O)CC1
InChIInChI=1S/C13H17ClN4O4/c14-11-16-7-9(8-17-11)15-4-1-13(10(19)20)2-5-18(6-3-13)12(21)22/h7-8,15H,1-6H2,(H,19,20)(H,21,22)
InChIKeyDVCZRMVVAHYCQZ-UHFFFAOYSA-N
XLogP1.78
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chloropyrimidin-5-yl)amino]ethyl]piperidine-1,4-dicarboxylic acid?
The IUPAC name of 4-[2-[(2-chloropyrimidin-5-yl)amino]ethyl]piperidine-1,4-dicarboxylic acid (CID 123681216) is 4-[2-[(2-chloropyrimidin-5-yl)amino]ethyl]piperidine-1,4-dicarboxylic acid.
What is the SMILES notation for 4-[2-[(2-chloropyrimidin-5-yl)amino]ethyl]piperidine-1,4-dicarboxylic acid?
The canonical SMILES for 4-[2-[(2-chloropyrimidin-5-yl)amino]ethyl]piperidine-1,4-dicarboxylic acid is O=C(O)N1CCC(CCNc2cnc(Cl)nc2)(C(=O)O)CC1.
What is the InChIKey of 4-[2-[(2-chloropyrimidin-5-yl)amino]ethyl]piperidine-1,4-dicarboxylic acid?
The InChIKey is DVCZRMVVAHYCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O4/c14-11-16-7-9(8-17-11)15-4-1-13(10(19)20)2-5-18(6-3-13)12(21)22/h7-8,15H,1-6H2,(H,19,20)(H,21,22).
What are the key properties of 4-[2-[(2-chloropyrimidin-5-yl)amino]ethyl]piperidine-1,4-dicarboxylic acid?
4-[2-[(2-chloropyrimidin-5-yl)amino]ethyl]piperidine-1,4-dicarboxylic acid has a molecular weight of 328.76 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chloropyrimidin-5-yl)amino]ethyl]piperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 123681216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).