4-[[5-(hydroxymethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid

C19H17N3O3 — CID 54586849

IUPAC4-[[5-(hydroxymethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1CO
InChIInChI=1S/C19H17N3O3/c1-12-16(11-23)18(21-15-9-7-14(8-10-15)19(24)25)22-17(20-12)13-5-3-2-4-6-13/h2-10,23H,11H2,1H3,(H,24,25)(H,20,21,22)
InChIKeyAQTOLZNEJOBCCB-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.39
Rot. Bonds5

About 4-[[5-(hydroxymethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid

4-[[5-(hydroxymethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 54586849) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[[5-(hydroxymethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-(hydroxymethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid
PubChem CID54586849
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name4-[[5-(hydroxymethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1CO
InChIInChI=1S/C19H17N3O3/c1-12-16(11-23)18(21-15-9-7-14(8-10-15)19(24)25)22-17(20-12)13-5-3-2-4-6-13/h2-10,23H,11H2,1H3,(H,24,25)(H,20,21,22)
InChIKeyAQTOLZNEJOBCCB-UHFFFAOYSA-N
XLogP3.39
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(hydroxymethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-(hydroxymethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid (CID 54586849) is 4-[[5-(hydroxymethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-(hydroxymethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-(hydroxymethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid is Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1CO.
What is the InChIKey of 4-[[5-(hydroxymethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is AQTOLZNEJOBCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-12-16(11-23)18(21-15-9-7-14(8-10-15)19(24)25)22-17(20-12)13-5-3-2-4-6-13/h2-10,23H,11H2,1H3,(H,24,25)(H,20,21,22).
What are the key properties of 4-[[5-(hydroxymethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid?
4-[[5-(hydroxymethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(hydroxymethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 54586849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).