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

C19H17N5O3 — CID 22532835

IUPAC1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc(Nc3ccc(C)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H17N5O3/c1-12-3-7-15(8-4-12)22-18-17(24(26)27)19(21-11-20-18)23-16-9-5-14(6-10-16)13(2)25/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyYDTIYJHLCDROKN-UHFFFAOYSA-N
MW363.38 g/mol
LogP4.38
Rot. Bonds6

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

1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 22532835) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID22532835
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc(Nc3ccc(C)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H17N5O3/c1-12-3-7-15(8-4-12)22-18-17(24(26)27)19(21-11-20-18)23-16-9-5-14(6-10-16)13(2)25/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyYDTIYJHLCDROKN-UHFFFAOYSA-N
XLogP4.38
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 54.38
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-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533601
1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533383
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
4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 22531784
4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532829
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
1-[4-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23484015
dimethyl 5-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486341
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22533628
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
CID 22531806

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone (CID 22532835) is 1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2ncnc(Nc3ccc(C)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is YDTIYJHLCDROKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-12-3-7-15(8-4-12)22-18-17(24(26)27)19(21-11-20-18)23-16-9-5-14(6-10-16)13(2)25/h3-11H,1-2H3,(H2,20,21,22,23).
What are the key properties of 1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 363.38 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 22532835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).