4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-5-nitro-1H-pyrimidin-2-one

C12H10BrFN4O3 — CID 138701163

IUPAC4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-5-nitro-1H-pyrimidin-2-one
SMILESCc1[nH]c(=O)nc(NCc2ccc(Br)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H10BrFN4O3/c1-6-10(18(20)21)11(17-12(19)16-6)15-5-7-2-3-8(13)9(14)4-7/h2-4H,5H2,1H3,(H2,15,16,17,19)
InChIKeyQLGBXSVTLAONTG-UHFFFAOYSA-N
MW357.14 g/mol
LogP2.50
Rot. Bonds4

About 4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-5-nitro-1H-pyrimidin-2-one

4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-5-nitro-1H-pyrimidin-2-one (PubChem CID 138701163) has the molecular formula C12H10BrFN4O3 and a molecular weight of 357.14 g/mol. Its IUPAC name is 4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-5-nitro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-5-nitro-1H-pyrimidin-2-one
PubChem CID138701163
Molecular FormulaC12H10BrFN4O3
Molecular Weight357.14 g/mol
Exact Mass355.99
IUPAC Name4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-5-nitro-1H-pyrimidin-2-one
SMILESCc1[nH]c(=O)nc(NCc2ccc(Br)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H10BrFN4O3/c1-6-10(18(20)21)11(17-12(19)16-6)15-5-7-2-3-8(13)9(14)4-7/h2-4H,5H2,1H3,(H2,15,16,17,19)
InChIKeyQLGBXSVTLAONTG-UHFFFAOYSA-N
XLogP2.50
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.14
LogP ≤ 52.50
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

N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline
CID 78982385
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 81436605
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133342970
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405162
3-bromo-N-[(4-bromo-3-fluorophenyl)methyl]-4-nitroaniline
CID 82862201
N-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylaniline
CID 81436699
5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline
CID 107591900
N-[(4-bromo-3-fluorophenyl)methyl]-3-fluoro-5-methylaniline
CID 81436065
1-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 103114744
6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine
CID 122671631
N-[4-[(4-bromo-3-fluorophenyl)methylamino]phenyl]methanesulfonamide
CID 81431279
N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline
CID 102605108

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-5-nitro-1H-pyrimidin-2-one?
The IUPAC name of 4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-5-nitro-1H-pyrimidin-2-one (CID 138701163) is 4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-5-nitro-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-5-nitro-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-5-nitro-1H-pyrimidin-2-one is Cc1[nH]c(=O)nc(NCc2ccc(Br)c(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-5-nitro-1H-pyrimidin-2-one?
The InChIKey is QLGBXSVTLAONTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN4O3/c1-6-10(18(20)21)11(17-12(19)16-6)15-5-7-2-3-8(13)9(14)4-7/h2-4H,5H2,1H3,(H2,15,16,17,19).
What are the key properties of 4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-5-nitro-1H-pyrimidin-2-one?
4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-5-nitro-1H-pyrimidin-2-one has a molecular weight of 357.14 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-5-nitro-1H-pyrimidin-2-one is sourced from PubChem (CID 138701163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).