1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone

C19H17N5O4 — CID 22533383

IUPAC1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
SMILESCOc1ccc(Nc2ncnc(Nc3ccc(C(C)=O)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H17N5O4/c1-12(25)13-3-5-14(6-4-13)22-18-17(24(26)27)19(21-11-20-18)23-15-7-9-16(28-2)10-8-15/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyJUDAQSVEIWHMQA-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.08
Rot. Bonds7

About 1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 22533383) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID22533383
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Name1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
SMILESCOc1ccc(Nc2ncnc(Nc3ccc(C(C)=O)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H17N5O4/c1-12(25)13-3-5-14(6-4-13)22-18-17(24(26)27)19(21-11-20-18)23-15-7-9-16(28-2)10-8-15/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyJUDAQSVEIWHMQA-UHFFFAOYSA-N
XLogP4.08
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
4-N-(4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486954
1-[4-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532268
1-[4-[[5-amino-6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19149093
1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486554
1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 4061492
1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23483576
6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23487153
methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528783
ethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528950
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22533628

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone (CID 22533383) is 1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone is COc1ccc(Nc2ncnc(Nc3ccc(C(C)=O)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is JUDAQSVEIWHMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-12(25)13-3-5-14(6-4-13)22-18-17(24(26)27)19(21-11-20-18)23-15-7-9-16(28-2)10-8-15/h3-11H,1-2H3,(H2,20,21,22,23).
What are the key properties of 1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 379.38 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 22533383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).