3-[6-(3,4-dichloroanilino)pyrimidin-4-yl]benzamide

C17H12Cl2N4O — CID 46703969

IUPAC3-[6-(3,4-dichloroanilino)pyrimidin-4-yl]benzamide
SMILESNC(=O)c1cccc(-c2cc(Nc3ccc(Cl)c(Cl)c3)ncn2)c1
InChIInChI=1S/C17H12Cl2N4O/c18-13-5-4-12(7-14(13)19)23-16-8-15(21-9-22-16)10-2-1-3-11(6-10)17(20)24/h1-9H,(H2,20,24)(H,21,22,23)
InChIKeyLAOCRWCDESDTMC-UHFFFAOYSA-N
MW359.22 g/mol
LogP4.29
Rot. Bonds4

About 3-[6-(3,4-dichloroanilino)pyrimidin-4-yl]benzamide

3-[6-(3,4-dichloroanilino)pyrimidin-4-yl]benzamide (PubChem CID 46703969) has the molecular formula C17H12Cl2N4O and a molecular weight of 359.22 g/mol. Its IUPAC name is 3-[6-(3,4-dichloroanilino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name3-[6-(3,4-dichloroanilino)pyrimidin-4-yl]benzamide
PubChem CID46703969
Molecular FormulaC17H12Cl2N4O
Molecular Weight359.22 g/mol
Exact Mass358.04
IUPAC Name3-[6-(3,4-dichloroanilino)pyrimidin-4-yl]benzamide
SMILESNC(=O)c1cccc(-c2cc(Nc3ccc(Cl)c(Cl)c3)ncn2)c1
InChIInChI=1S/C17H12Cl2N4O/c18-13-5-4-12(7-14(13)19)23-16-8-15(21-9-22-16)10-2-1-3-11(6-10)17(20)24/h1-9H,(H2,20,24)(H,21,22,23)
InChIKeyLAOCRWCDESDTMC-UHFFFAOYSA-N
XLogP4.29
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide
CID 59982989
N-(3-chloro-4-methylphenyl)-3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46327066
1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone
CID 117088334
N-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327113
N-(3,4-dimethylphenyl)-3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46327073
N-(3-chlorophenyl)-4-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 46327430
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876551
3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide
CID 68969983
N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327207
1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865974
N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783573

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,4-dichloroanilino)pyrimidin-4-yl]benzamide?
The IUPAC name of 3-[6-(3,4-dichloroanilino)pyrimidin-4-yl]benzamide (CID 46703969) is 3-[6-(3,4-dichloroanilino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for 3-[6-(3,4-dichloroanilino)pyrimidin-4-yl]benzamide?
The canonical SMILES for 3-[6-(3,4-dichloroanilino)pyrimidin-4-yl]benzamide is NC(=O)c1cccc(-c2cc(Nc3ccc(Cl)c(Cl)c3)ncn2)c1.
What is the InChIKey of 3-[6-(3,4-dichloroanilino)pyrimidin-4-yl]benzamide?
The InChIKey is LAOCRWCDESDTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O/c18-13-5-4-12(7-14(13)19)23-16-8-15(21-9-22-16)10-2-1-3-11(6-10)17(20)24/h1-9H,(H2,20,24)(H,21,22,23).
What are the key properties of 3-[6-(3,4-dichloroanilino)pyrimidin-4-yl]benzamide?
3-[6-(3,4-dichloroanilino)pyrimidin-4-yl]benzamide has a molecular weight of 359.22 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,4-dichloroanilino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 46703969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).