5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one

C11H7F3N4O3 — CID 135585649

IUPAC5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C11H7F3N4O3/c12-11(13,14)6-2-1-3-7(4-6)17-9-8(18(20)21)10(19)16-5-15-9/h1-5H,(H2,15,16,17,19)
InChIKeyCVNATLJOFFEPQF-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.44
Rot. Bonds3

About 5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one

5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one (PubChem CID 135585649) has the molecular formula C11H7F3N4O3 and a molecular weight of 300.20 g/mol. Its IUPAC name is 5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one
PubChem CID135585649
Molecular FormulaC11H7F3N4O3
Molecular Weight300.20 g/mol
Exact Mass300.05
IUPAC Name5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C11H7F3N4O3/c12-11(13,14)6-2-1-3-7(4-6)17-9-8(18(20)21)10(19)16-5-15-9/h1-5H,(H2,15,16,17,19)
InChIKeyCVNATLJOFFEPQF-UHFFFAOYSA-N
XLogP2.44
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22531903
5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23489205
6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
CID 67339476
4-[(6-chloro-2-pyridinyl)amino]-5-nitro-1H-pyrimidin-6-one
CID 135463041
3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 22532642
6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22532627
4-N-(5-chloro-2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23485924
6-N-(3-methoxypropyl)-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22526508
2-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 22532638
6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 3094160
4-nitro-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-amine
CID 21234441
4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine
CID 2821576

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one?
The IUPAC name of 5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one (CID 135585649) is 5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one is O=c1[nH]cnc(Nc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one?
The InChIKey is CVNATLJOFFEPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4O3/c12-11(13,14)6-2-1-3-7(4-6)17-9-8(18(20)21)10(19)16-5-15-9/h1-5H,(H2,15,16,17,19).
What are the key properties of 5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one?
5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one has a molecular weight of 300.20 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135585649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).