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

C19H17N5O3 — CID 3387351

IUPAC1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C19H17N5O3/c1-12-17(24(26)27)18(21-15-6-4-3-5-7-15)23-19(20-12)22-16-10-8-14(9-11-16)13(2)25/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyIYUWIZRPBVUHJB-UHFFFAOYSA-N
MW363.38 g/mol
LogP4.38
Rot. Bonds6

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

1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone (PubChem CID 3387351) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone
PubChem CID3387351
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C19H17N5O3/c1-12-17(24(26)27)18(21-15-6-4-3-5-7-15)23-19(20-12)22-16-10-8-14(9-11-16)13(2)25/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyIYUWIZRPBVUHJB-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

4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide
CID 2859302
methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
CID 23964279
N-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide
CID 3754215
N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
CID 3977213
4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 4312871
2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 3284100
1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532835
6-methyl-2-N,4-N-bis(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3119600
1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 4061492
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366441
4-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 3122465

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone (CID 3387351) is 1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccccc3)n2)cc1.
What is the InChIKey of 1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone?
The InChIKey is IYUWIZRPBVUHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-12-17(24(26)27)18(21-15-6-4-3-5-7-15)23-19(20-12)22-16-10-8-14(9-11-16)13(2)25/h3-11H,1-2H3,(H2,20,21,22,23).
What are the key properties of 1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone?
1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-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-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone is sourced from PubChem (CID 3387351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).