1-[4-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone

C19H17N5O4 — CID 22532268

IUPAC1-[4-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
SMILESCOc1ccccc1Nc1ncnc(Nc2ccc(C(C)=O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O4/c1-12(25)13-7-9-14(10-8-13)22-18-17(24(26)27)19(21-11-20-18)23-15-5-3-4-6-16(15)28-2/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyAXBBLOJICPQASO-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.08
Rot. Bonds7

About 1-[4-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 22532268) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 1-[4-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID22532268
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Name1-[4-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
SMILESCOc1ccccc1Nc1ncnc(Nc2ccc(C(C)=O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O4/c1-12(25)13-7-9-14(10-8-13)22-18-17(24(26)27)19(21-11-20-18)23-15-5-3-4-6-16(15)28-2/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyAXBBLOJICPQASO-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-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533383
dimethyl 5-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486336
4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22532353
6-N-(3,4-dimethylphenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484865
1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532835
1-[4-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23484015
methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22531913
6-N-(3-bromophenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532320
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23480394
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone (CID 22532268) is 1-[4-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone is COc1ccccc1Nc1ncnc(Nc2ccc(C(C)=O)cc2)c1[N+](=O)[O-].
What is the InChIKey of 1-[4-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is AXBBLOJICPQASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-12(25)13-7-9-14(10-8-13)22-18-17(24(26)27)19(21-11-20-18)23-15-5-3-4-6-16(15)28-2/h3-11H,1-2H3,(H2,20,21,22,23).
What are the key properties of 1-[4-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[6-(2-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-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 22532268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).