2-[(3,4-dichlorophenyl)methyl]pyrimidine-4-carboxylic acid

C12H8Cl2N2O2 — CID 55114826

IUPAC2-[(3,4-dichlorophenyl)methyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C12H8Cl2N2O2/c13-8-2-1-7(5-9(8)14)6-11-15-4-3-10(16-11)12(17)18/h1-5H,6H2,(H,17,18)
InChIKeyJBQMKJGQVVCQHJ-UHFFFAOYSA-N
MW283.11 g/mol
LogP3.07
Rot. Bonds3

About 2-[(3,4-dichlorophenyl)methyl]pyrimidine-4-carboxylic acid

2-[(3,4-dichlorophenyl)methyl]pyrimidine-4-carboxylic acid (PubChem CID 55114826) has the molecular formula C12H8Cl2N2O2 and a molecular weight of 283.11 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]pyrimidine-4-carboxylic acid
PubChem CID55114826
Molecular FormulaC12H8Cl2N2O2
Molecular Weight283.11 g/mol
Exact Mass282.00
IUPAC Name2-[(3,4-dichlorophenyl)methyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C12H8Cl2N2O2/c13-8-2-1-7(5-9(8)14)6-11-15-4-3-10(16-11)12(17)18/h1-5H,6H2,(H,17,18)
InChIKeyJBQMKJGQVVCQHJ-UHFFFAOYSA-N
XLogP3.07
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.11
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]pyrimidine-4-carboxylic acid (CID 55114826) is 2-[(3,4-dichlorophenyl)methyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(Cc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]pyrimidine-4-carboxylic acid?
The InChIKey is JBQMKJGQVVCQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O2/c13-8-2-1-7(5-9(8)14)6-11-15-4-3-10(16-11)12(17)18/h1-5H,6H2,(H,17,18).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]pyrimidine-4-carboxylic acid?
2-[(3,4-dichlorophenyl)methyl]pyrimidine-4-carboxylic acid has a molecular weight of 283.11 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 55114826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).