1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone

C18H14Cl2N4O — CID 112905650

IUPAC1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)c1
InChIInChI=1S/C18H14Cl2N4O/c1-11(25)12-3-2-4-14(9-12)22-18-21-8-7-17(24-18)23-16-10-13(19)5-6-15(16)20/h2-10H,1H3,(H2,21,22,23,24)
InChIKeyYSGQHZOVJXZMBY-UHFFFAOYSA-N
MW373.24 g/mol
LogP5.47
Rot. Bonds5

About 1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone

1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 112905650) has the molecular formula C18H14Cl2N4O and a molecular weight of 373.24 g/mol. Its IUPAC name is 1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID112905650
Molecular FormulaC18H14Cl2N4O
Molecular Weight373.24 g/mol
Exact Mass372.05
IUPAC Name1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)c1
InChIInChI=1S/C18H14Cl2N4O/c1-11(25)12-3-2-4-14(9-12)22-18-21-8-7-17(24-18)23-16-10-13(19)5-6-15(16)20/h2-10H,1H3,(H2,21,22,23,24)
InChIKeyYSGQHZOVJXZMBY-UHFFFAOYSA-N
XLogP5.47
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.24
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112904094
1-[3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905459
1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904442
1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112929961
1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905528
1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905570
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112904331
2-(3-acetylanilino)-N-(3-acetylphenyl)pyrimidine-4-carboxamide
CID 109318161
1-[3-(pyrimidin-2-ylamino)phenyl]ethanone
CID 115028227
N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112903681
N-[3-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112904405
methyl 2-[[4-(3-acetylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905594

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone (CID 112905650) is 1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)c1.
What is the InChIKey of 1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is YSGQHZOVJXZMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O/c1-11(25)12-3-2-4-14(9-12)22-18-21-8-7-17(24-18)23-16-10-13(19)5-6-15(16)20/h2-10H,1H3,(H2,21,22,23,24).
What are the key properties of 1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone has a molecular weight of 373.24 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112905650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).