1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone

C18H13Cl2N5O3 — CID 23483576

IUPAC1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc(Nc3cc(Cl)cc(Cl)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H13Cl2N5O3/c1-10(26)11-2-4-14(5-3-11)23-17-16(25(27)28)18(22-9-21-17)24-15-7-12(19)6-13(20)8-15/h2-9H,1H3,(H2,21,22,23,24)
InChIKeyBMAOOKJDSQXVFU-UHFFFAOYSA-N
MW418.24 g/mol
LogP5.38
Rot. Bonds6

About 1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 23483576) has the molecular formula C18H13Cl2N5O3 and a molecular weight of 418.24 g/mol. Its IUPAC name is 1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID23483576
Molecular FormulaC18H13Cl2N5O3
Molecular Weight418.24 g/mol
Exact Mass417.04
IUPAC Name1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc(Nc3cc(Cl)cc(Cl)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H13Cl2N5O3/c1-10(26)11-2-4-14(5-3-11)23-17-16(25(27)28)18(22-9-21-17)24-15-7-12(19)6-13(20)8-15/h2-9H,1H3,(H2,21,22,23,24)
InChIKeyBMAOOKJDSQXVFU-UHFFFAOYSA-N
XLogP5.38
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.24
LogP ≤ 55.38
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

1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532835
1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486554
1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533383
1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 4061492
1-[4-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23484015
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]-2-chlorobenzohydrazide
CID 22533619
N-(3,5-dichlorophenyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 23483587
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
4-N-tert-butyl-6-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23478636
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22533628
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
1-[3-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486041

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone (CID 23483576) is 1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2ncnc(Nc3cc(Cl)cc(Cl)c3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is BMAOOKJDSQXVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5O3/c1-10(26)11-2-4-14(5-3-11)23-17-16(25(27)28)18(22-9-21-17)24-15-7-12(19)6-13(20)8-15/h2-9H,1H3,(H2,21,22,23,24).
What are the key properties of 1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 418.24 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 23483576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).