6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine

C16H17BrFN5O2 — CID 23487808

IUPAC6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1NC1CCCCC1
InChIInChI=1S/C16H17BrFN5O2/c17-10-6-7-13(12(18)8-10)22-16-14(23(24)25)15(19-9-20-16)21-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,19,20,21,22)
InChIKeyUNULNMMDOVPFLN-UHFFFAOYSA-N
MW410.25 g/mol
LogP4.77
Rot. Bonds5

About 6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine

6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23487808) has the molecular formula C16H17BrFN5O2 and a molecular weight of 410.25 g/mol. Its IUPAC name is 6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
PubChem CID23487808
Molecular FormulaC16H17BrFN5O2
Molecular Weight410.25 g/mol
Exact Mass409.05
IUPAC Name6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1NC1CCCCC1
InChIInChI=1S/C16H17BrFN5O2/c17-10-6-7-13(12(18)8-10)22-16-14(23(24)25)15(19-9-20-16)21-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,19,20,21,22)
InChIKeyUNULNMMDOVPFLN-UHFFFAOYSA-N
XLogP4.77
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 54.77
H-Bond Donors ≤ 52
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

N-(4-bromo-2-fluorophenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 22537743
4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487762
N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22530710
4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484283
4-N-cyclohexyl-6-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487733
4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22537720
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)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486605
6-N-(4-bromophenyl)-4-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533130
6-N-(2-chlorophenyl)-4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine
CID 22532107
4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531987
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22536703

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine (CID 23487808) is 6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1NC1CCCCC1.
What is the InChIKey of 6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is UNULNMMDOVPFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN5O2/c17-10-6-7-13(12(18)8-10)22-16-14(23(24)25)15(19-9-20-16)21-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,19,20,21,22).
What are the key properties of 6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine?
6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 410.25 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23487808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).