4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid

C18H15N5O3 — CID 143285070

IUPAC4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
SMILESNC(=O)c1cnc(Nc2ccc(C(=O)O)cc2)nc1Nc1ccccc1
InChIInChI=1S/C18H15N5O3/c19-15(24)14-10-20-18(22-13-8-6-11(7-9-13)17(25)26)23-16(14)21-12-4-2-1-3-5-12/h1-10H,(H2,19,24)(H,25,26)(H2,20,21,22,23)
InChIKeyKWSOPRUEEQOISF-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.76
Rot. Bonds6

About 4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid

4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid (PubChem CID 143285070) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
PubChem CID143285070
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
SMILESNC(=O)c1cnc(Nc2ccc(C(=O)O)cc2)nc1Nc1ccccc1
InChIInChI=1S/C18H15N5O3/c19-15(24)14-10-20-18(22-13-8-6-11(7-9-13)17(25)26)23-16(14)21-12-4-2-1-3-5-12/h1-10H,(H2,19,24)(H,25,26)(H2,20,21,22,23)
InChIKeyKWSOPRUEEQOISF-UHFFFAOYSA-N
XLogP2.76
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid (CID 143285070) is 4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid is NC(=O)c1cnc(Nc2ccc(C(=O)O)cc2)nc1Nc1ccccc1.
What is the InChIKey of 4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid?
The InChIKey is KWSOPRUEEQOISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c19-15(24)14-10-20-18(22-13-8-6-11(7-9-13)17(25)26)23-16(14)21-12-4-2-1-3-5-12/h1-10H,(H2,19,24)(H,25,26)(H2,20,21,22,23).
What are the key properties of 4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid?
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid has a molecular weight of 349.35 g/mol, XLogP of 2.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 143285070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).