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

C13H13N5O3 — CID 23486043

IUPAC1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
SMILESCNc1ncnc(Nc2cccc(C(C)=O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O3/c1-8(19)9-4-3-5-10(6-9)17-13-11(18(20)21)12(14-2)15-7-16-13/h3-7H,1-2H3,(H2,14,15,16,17)
InChIKeyULNAYEQZFMKSES-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.37
Rot. Bonds5

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

1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 23486043) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID23486043
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
SMILESCNc1ncnc(Nc2cccc(C(C)=O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O3/c1-8(19)9-4-3-5-10(6-9)17-13-11(18(20)21)12(14-2)15-7-16-13/h3-7H,1-2H3,(H2,14,15,16,17)
InChIKeyULNAYEQZFMKSES-UHFFFAOYSA-N
XLogP2.37
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.37
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-[3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486044
1-[3-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486041
1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 23486184
1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486115
N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide
CID 23486160
1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23479127
1-[3-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486224
1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23479602
ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486225
1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532835
ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487216

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone (CID 23486043) is 1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone is CNc1ncnc(Nc2cccc(C(C)=O)c2)c1[N+](=O)[O-].
What is the InChIKey of 1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is ULNAYEQZFMKSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-8(19)9-4-3-5-10(6-9)17-13-11(18(20)21)12(14-2)15-7-16-13/h3-7H,1-2H3,(H2,14,15,16,17).
What are the key properties of 1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 287.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 23486043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).