1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone

C19H13ClF3N5O3 — CID 23479602

IUPAC1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H13ClF3N5O3/c1-10(29)11-3-2-4-13(7-11)26-17-16(28(30)31)18(25-9-24-17)27-15-8-12(19(21,22)23)5-6-14(15)20/h2-9H,1H3,(H2,24,25,26,27)
InChIKeyVEPVZIPHCDGIGV-UHFFFAOYSA-N
MW451.79 g/mol
LogP5.75
Rot. Bonds6

About 1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 23479602) has the molecular formula C19H13ClF3N5O3 and a molecular weight of 451.79 g/mol. Its IUPAC name is 1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID23479602
Molecular FormulaC19H13ClF3N5O3
Molecular Weight451.79 g/mol
Exact Mass451.07
IUPAC Name1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H13ClF3N5O3/c1-10(29)11-3-2-4-13(7-11)26-17-16(28(30)31)18(25-9-24-17)27-15-8-12(19(21,22)23)5-6-14(15)20/h2-9H,1H3,(H2,24,25,26,27)
InChIKeyVEPVZIPHCDGIGV-UHFFFAOYSA-N
XLogP5.75
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.79
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479585
6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479598
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23479681
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23479604
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479652
N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 23479719
1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486043
4-bromo-N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479723
1-[3-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486224
3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 22532642
1-[3-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486041
1-[3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486044

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone (CID 23479602) is 1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2[N+](=O)[O-])c1.
What is the InChIKey of 1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is VEPVZIPHCDGIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O3/c1-10(29)11-3-2-4-13(7-11)26-17-16(28(30)31)18(25-9-24-17)27-15-8-12(19(21,22)23)5-6-14(15)20/h2-9H,1H3,(H2,24,25,26,27).
What are the key properties of 1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 451.79 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 23479602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).