N-(4-bromo-2-fluorophenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine

C16H16BrFN4O3 — CID 22537743

IUPACN-(4-bromo-2-fluorophenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1OC1CCCCC1
InChIInChI=1S/C16H16BrFN4O3/c17-10-6-7-13(12(18)8-10)21-15-14(22(23)24)16(20-9-19-15)25-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,19,20,21)
InChIKeyQTCXQJOZOOVIMH-UHFFFAOYSA-N
MW411.23 g/mol
LogP4.74
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine

N-(4-bromo-2-fluorophenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine (PubChem CID 22537743) has the molecular formula C16H16BrFN4O3 and a molecular weight of 411.23 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
PubChem CID22537743
Molecular FormulaC16H16BrFN4O3
Molecular Weight411.23 g/mol
Exact Mass410.04
IUPAC NameN-(4-bromo-2-fluorophenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1OC1CCCCC1
InChIInChI=1S/C16H16BrFN4O3/c17-10-6-7-13(12(18)8-10)21-15-14(22(23)24)16(20-9-19-15)25-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,19,20,21)
InChIKeyQTCXQJOZOOVIMH-UHFFFAOYSA-N
XLogP4.74
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.23
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487808
6-cyclohexyloxy-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 22525692
N-(5-bromo-2-pyridinyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 22531392
6-cyclohexyloxy-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 22527631
N-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23480737
6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
CID 22530624
6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 22539024
1-(6-cyclohexyloxy-5-nitropyrimidin-4-yl)-2-phenylhydrazine
CID 22526760
N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23488246
N-tert-butyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23478844
6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22531223
4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22537720

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine (CID 22537743) is N-(4-bromo-2-fluorophenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1OC1CCCCC1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine?
The InChIKey is QTCXQJOZOOVIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN4O3/c17-10-6-7-13(12(18)8-10)21-15-14(22(23)24)16(20-9-19-15)25-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,19,20,21).
What are the key properties of N-(4-bromo-2-fluorophenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine?
N-(4-bromo-2-fluorophenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine has a molecular weight of 411.23 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22537743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).