4-(4-chloroanilino)-6-methyl-2-phenylpyrimidine-5-carboxylic acid

C18H14ClN3O2 — CID 10088593

IUPAC4-(4-chloroanilino)-6-methyl-2-phenylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccccc2)nc(Nc2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C18H14ClN3O2/c1-11-15(18(23)24)17(21-14-9-7-13(19)8-10-14)22-16(20-11)12-5-3-2-4-6-12/h2-10H,1H3,(H,23,24)(H,20,21,22)
InChIKeyAAGLXMRAVVLUEK-UHFFFAOYSA-N
MW339.78 g/mol
LogP4.55
Rot. Bonds4

About 4-(4-chloroanilino)-6-methyl-2-phenylpyrimidine-5-carboxylic acid

4-(4-chloroanilino)-6-methyl-2-phenylpyrimidine-5-carboxylic acid (PubChem CID 10088593) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is 4-(4-chloroanilino)-6-methyl-2-phenylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-chloroanilino)-6-methyl-2-phenylpyrimidine-5-carboxylic acid
PubChem CID10088593
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Name4-(4-chloroanilino)-6-methyl-2-phenylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccccc2)nc(Nc2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C18H14ClN3O2/c1-11-15(18(23)24)17(21-14-9-7-13(19)8-10-14)22-16(20-11)12-5-3-2-4-6-12/h2-10H,1H3,(H,23,24)(H,20,21,22)
InChIKeyAAGLXMRAVVLUEK-UHFFFAOYSA-N
XLogP4.55
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-6-methyl-2-phenylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-chloroanilino)-6-methyl-2-phenylpyrimidine-5-carboxylic acid (CID 10088593) is 4-(4-chloroanilino)-6-methyl-2-phenylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-chloroanilino)-6-methyl-2-phenylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-chloroanilino)-6-methyl-2-phenylpyrimidine-5-carboxylic acid is Cc1nc(-c2ccccc2)nc(Nc2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 4-(4-chloroanilino)-6-methyl-2-phenylpyrimidine-5-carboxylic acid?
The InChIKey is AAGLXMRAVVLUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c1-11-15(18(23)24)17(21-14-9-7-13(19)8-10-14)22-16(20-11)12-5-3-2-4-6-12/h2-10H,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 4-(4-chloroanilino)-6-methyl-2-phenylpyrimidine-5-carboxylic acid?
4-(4-chloroanilino)-6-methyl-2-phenylpyrimidine-5-carboxylic acid has a molecular weight of 339.78 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-6-methyl-2-phenylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 10088593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).