3-chloro-4-[(4-phenylpyrimidin-2-yl)amino]benzamide

C17H13ClN4O — CID 59588162

IUPAC3-chloro-4-[(4-phenylpyrimidin-2-yl)amino]benzamide
SMILESNC(=O)c1ccc(Nc2nccc(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C17H13ClN4O/c18-13-10-12(16(19)23)6-7-15(13)22-17-20-9-8-14(21-17)11-4-2-1-3-5-11/h1-10H,(H2,19,23)(H,20,21,22)
InChIKeyNRTXARFFZUVFDC-UHFFFAOYSA-N
MW324.77 g/mol
LogP3.64
Rot. Bonds4

About 3-chloro-4-[(4-phenylpyrimidin-2-yl)amino]benzamide

3-chloro-4-[(4-phenylpyrimidin-2-yl)amino]benzamide (PubChem CID 59588162) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is 3-chloro-4-[(4-phenylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(4-phenylpyrimidin-2-yl)amino]benzamide
PubChem CID59588162
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC Name3-chloro-4-[(4-phenylpyrimidin-2-yl)amino]benzamide
SMILESNC(=O)c1ccc(Nc2nccc(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C17H13ClN4O/c18-13-10-12(16(19)23)6-7-15(13)22-17-20-9-8-14(21-17)11-4-2-1-3-5-11/h1-10H,(H2,19,23)(H,20,21,22)
InChIKeyNRTXARFFZUVFDC-UHFFFAOYSA-N
XLogP3.64
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide
CID 173130052
4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzamide
CID 69235477
2-N-(4-phenylpyrimidin-2-yl)benzene-1,2-diamine
CID 69180348
4-(2-anilinopyrimidin-4-yl)-N-phenylbenzamide
CID 10090314
3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid
CID 107542995
3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
CID 59588181
4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide
CID 58599454
4-phenylpyrimidine-2-carboxamide
CID 68541218
N-(2,5-dimethylphenyl)-4-phenylpyrimidin-2-amine
CID 20772068
4-[(5-chloro-4-phenylpyrimidin-2-yl)amino]benzamide
CID 117073988
3-(2-anilinopyrimidin-4-yl)-N-[(2,3-dichlorophenyl)methyl]benzamide
CID 10072388
4-[2-[2-(pyridin-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;N'-pyridin-2-ylethane-1,2-diamine
CID 70205206

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of 3-chloro-4-[(4-phenylpyrimidin-2-yl)amino]benzamide (CID 59588162) is 3-chloro-4-[(4-phenylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for 3-chloro-4-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for 3-chloro-4-[(4-phenylpyrimidin-2-yl)amino]benzamide is NC(=O)c1ccc(Nc2nccc(-c3ccccc3)n2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The InChIKey is NRTXARFFZUVFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O/c18-13-10-12(16(19)23)6-7-15(13)22-17-20-9-8-14(21-17)11-4-2-1-3-5-11/h1-10H,(H2,19,23)(H,20,21,22).
What are the key properties of 3-chloro-4-[(4-phenylpyrimidin-2-yl)amino]benzamide?
3-chloro-4-[(4-phenylpyrimidin-2-yl)amino]benzamide has a molecular weight of 324.77 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-phenylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 59588162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).