4-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]piperazine-1,2-dicarboxylic acid

C16H14Cl2N4O4 — CID 123676211

IUPAC4-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]piperazine-1,2-dicarboxylic acid
SMILESO=C(O)C1CN(c2cc(-c3ccc(Cl)c(Cl)c3)ncn2)CCN1C(=O)O
InChIInChI=1S/C16H14Cl2N4O4/c17-10-2-1-9(5-11(10)18)12-6-14(20-8-19-12)21-3-4-22(16(25)26)13(7-21)15(23)24/h1-2,5-6,8,13H,3-4,7H2,(H,23,24)(H,25,26)
InChIKeyPYRMOVWRLVIDAH-UHFFFAOYSA-N
MW397.22 g/mol
LogP2.70
Rot. Bonds3

About 4-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]piperazine-1,2-dicarboxylic acid

4-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]piperazine-1,2-dicarboxylic acid (PubChem CID 123676211) has the molecular formula C16H14Cl2N4O4 and a molecular weight of 397.22 g/mol. Its IUPAC name is 4-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]piperazine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]piperazine-1,2-dicarboxylic acid
PubChem CID123676211
Molecular FormulaC16H14Cl2N4O4
Molecular Weight397.22 g/mol
Exact Mass396.04
IUPAC Name4-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]piperazine-1,2-dicarboxylic acid
SMILESO=C(O)C1CN(c2cc(-c3ccc(Cl)c(Cl)c3)ncn2)CCN1C(=O)O
InChIInChI=1S/C16H14Cl2N4O4/c17-10-2-1-9(5-11(10)18)12-6-14(20-8-19-12)21-3-4-22(16(25)26)13(7-21)15(23)24/h1-2,5-6,8,13H,3-4,7H2,(H,23,24)(H,25,26)
InChIKeyPYRMOVWRLVIDAH-UHFFFAOYSA-N
XLogP2.70
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]piperazine-1,2-dicarboxylic acid?
The IUPAC name of 4-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]piperazine-1,2-dicarboxylic acid (CID 123676211) is 4-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]piperazine-1,2-dicarboxylic acid.
What is the SMILES notation for 4-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]piperazine-1,2-dicarboxylic acid?
The canonical SMILES for 4-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]piperazine-1,2-dicarboxylic acid is O=C(O)C1CN(c2cc(-c3ccc(Cl)c(Cl)c3)ncn2)CCN1C(=O)O.
What is the InChIKey of 4-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]piperazine-1,2-dicarboxylic acid?
The InChIKey is PYRMOVWRLVIDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O4/c17-10-2-1-9(5-11(10)18)12-6-14(20-8-19-12)21-3-4-22(16(25)26)13(7-21)15(23)24/h1-2,5-6,8,13H,3-4,7H2,(H,23,24)(H,25,26).
What are the key properties of 4-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]piperazine-1,2-dicarboxylic acid?
4-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]piperazine-1,2-dicarboxylic acid has a molecular weight of 397.22 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]piperazine-1,2-dicarboxylic acid is sourced from PubChem (CID 123676211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).