4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide

C21H17N5O — CID 58599454

IUPAC4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2nccc(-c3ccc(-n4cccc4)cc3)n2)cc1
InChIInChI=1S/C21H17N5O/c22-20(27)16-3-7-17(8-4-16)24-21-23-12-11-19(25-21)15-5-9-18(10-6-15)26-13-1-2-14-26/h1-14H,(H2,22,27)(H,23,24,25)
InChIKeyOFLWSYHIGFFVFM-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.78
Rot. Bonds5

About 4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide

4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58599454) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58599454
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC Name4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2nccc(-c3ccc(-n4cccc4)cc3)n2)cc1
InChIInChI=1S/C21H17N5O/c22-20(27)16-3-7-17(8-4-16)24-21-23-12-11-19(25-21)15-5-9-18(10-6-15)26-13-1-2-14-26/h1-14H,(H2,22,27)(H,23,24,25)
InChIKeyOFLWSYHIGFFVFM-UHFFFAOYSA-N
XLogP3.78
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

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Related Compounds

4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzamide
CID 69235477
4-[[4-[4-(4,5-dihydroimidazol-1-yl)phenyl]pyrimidin-2-yl]amino]benzamide
CID 142946370
4-(2-anilinopyrimidin-4-yl)-N-phenylbenzamide
CID 10090314
4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide
CID 142145636
4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzamide
CID 44580824
1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-5-pyrrol-1-ylpentan-1-one
CID 58599490
3-fluoro-N-[3-[[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 69235451
N-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide
CID 58716978
3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
CID 59588181
4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]benzamide
CID 22142690
2-cyclopropyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethanone
CID 157060692
N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 70864429

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide (CID 58599454) is 4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide is NC(=O)c1ccc(Nc2nccc(-c3ccc(-n4cccc4)cc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is OFLWSYHIGFFVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O/c22-20(27)16-3-7-17(8-4-16)24-21-23-12-11-19(25-21)15-5-9-18(10-6-15)26-13-1-2-14-26/h1-14H,(H2,22,27)(H,23,24,25).
What are the key properties of 4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide?
4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 355.40 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58599454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).