4-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)amino]benzoic acid

C19H17N3O2 — CID 54583972

IUPAC4-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C19H17N3O2/c1-12-13(2)20-18(14-6-4-3-5-7-14)22-17(12)21-16-10-8-15(9-11-16)19(23)24/h3-11H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyLACKDHBHRCBMLV-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.20
Rot. Bonds4

About 4-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)amino]benzoic acid

4-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 54583972) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)amino]benzoic acid
PubChem CID54583972
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name4-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C19H17N3O2/c1-12-13(2)20-18(14-6-4-3-5-7-14)22-17(12)21-16-10-8-15(9-11-16)19(23)24/h3-11H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyLACKDHBHRCBMLV-UHFFFAOYSA-N
XLogP4.20
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)amino]benzoic acid (CID 54583972) is 4-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)amino]benzoic acid is Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is LACKDHBHRCBMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-12-13(2)20-18(14-6-4-3-5-7-14)22-17(12)21-16-10-8-15(9-11-16)19(23)24/h3-11H,1-2H3,(H,23,24)(H,20,21,22).
What are the key properties of 4-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)amino]benzoic acid?
4-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 319.36 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 54583972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).