6-chloro-2-[(4-chlorophenyl)methyl]pyrimidine-4-carboxylic acid

C12H8Cl2N2O2 — CID 82168804

IUPAC6-chloro-2-[(4-chlorophenyl)methyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H8Cl2N2O2/c13-8-3-1-7(2-4-8)5-11-15-9(12(17)18)6-10(14)16-11/h1-4,6H,5H2,(H,17,18)
InChIKeyTZNUUSAGEVJVSF-UHFFFAOYSA-N
MW283.11 g/mol
LogP3.07
Rot. Bonds3

About 6-chloro-2-[(4-chlorophenyl)methyl]pyrimidine-4-carboxylic acid

6-chloro-2-[(4-chlorophenyl)methyl]pyrimidine-4-carboxylic acid (PubChem CID 82168804) has the molecular formula C12H8Cl2N2O2 and a molecular weight of 283.11 g/mol. Its IUPAC name is 6-chloro-2-[(4-chlorophenyl)methyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[(4-chlorophenyl)methyl]pyrimidine-4-carboxylic acid
PubChem CID82168804
Molecular FormulaC12H8Cl2N2O2
Molecular Weight283.11 g/mol
Exact Mass282.00
IUPAC Name6-chloro-2-[(4-chlorophenyl)methyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H8Cl2N2O2/c13-8-3-1-7(2-4-8)5-11-15-9(12(17)18)6-10(14)16-11/h1-4,6H,5H2,(H,17,18)
InChIKeyTZNUUSAGEVJVSF-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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Related Compounds

6-chloro-2-(sulfanylmethyl)pyrimidine-4-carboxylic acid
CID 57070410
2-benzyl-6-methylpyrimidine-4-carboxylic acid
CID 62746068
6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid
CID 82168815
2-[(3,4-dichlorophenyl)methyl]pyrimidine-4-carboxylic acid
CID 55114826
6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid
CID 82168817
4,6-dichloro-2-[(4-chlorophenyl)methyl]-5-methylpyrimidine
CID 63612652
6-chloro-2-[2-(2-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid
CID 82168842
1-[(4-chlorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid
CID 95482965
4-chloro-6-[(4-chlorophenyl)methyl]-2-methylpyrimidine
CID 121205787
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
4-chloro-2-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrimidine
CID 106715271
2-[(4-chlorophenyl)methyl]-6-oxo-1H-pyridine-4-carboxylic acid
CID 71212307

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(4-chlorophenyl)methyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-chloro-2-[(4-chlorophenyl)methyl]pyrimidine-4-carboxylic acid (CID 82168804) is 6-chloro-2-[(4-chlorophenyl)methyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[(4-chlorophenyl)methyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-chloro-2-[(4-chlorophenyl)methyl]pyrimidine-4-carboxylic acid is O=C(O)c1cc(Cl)nc(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 6-chloro-2-[(4-chlorophenyl)methyl]pyrimidine-4-carboxylic acid?
The InChIKey is TZNUUSAGEVJVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O2/c13-8-3-1-7(2-4-8)5-11-15-9(12(17)18)6-10(14)16-11/h1-4,6H,5H2,(H,17,18).
What are the key properties of 6-chloro-2-[(4-chlorophenyl)methyl]pyrimidine-4-carboxylic acid?
6-chloro-2-[(4-chlorophenyl)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 6-chloro-2-[(4-chlorophenyl)methyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82168804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).