N-(2-bromophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine

C20H24BrN5O2 — CID 23492805

IUPACN-(2-bromophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
SMILESCC1(C)CC2CC(C)(CN2c2ncnc(Nc3ccccc3Br)c2[N+](=O)[O-])C1
InChIInChI=1S/C20H24BrN5O2/c1-19(2)8-13-9-20(3,10-19)11-25(13)18-16(26(27)28)17(22-12-23-18)24-15-7-5-4-6-14(15)21/h4-7,12-13H,8-11H2,1-3H3,(H,22,23,24)
InChIKeyQXVXEWOAICJAAY-UHFFFAOYSA-N
MW446.35 g/mol
LogP5.30
Rot. Bonds4

About N-(2-bromophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine

N-(2-bromophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine (PubChem CID 23492805) has the molecular formula C20H24BrN5O2 and a molecular weight of 446.35 g/mol. Its IUPAC name is N-(2-bromophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bromophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
PubChem CID23492805
Molecular FormulaC20H24BrN5O2
Molecular Weight446.35 g/mol
Exact Mass445.11
IUPAC NameN-(2-bromophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
SMILESCC1(C)CC2CC(C)(CN2c2ncnc(Nc3ccccc3Br)c2[N+](=O)[O-])C1
InChIInChI=1S/C20H24BrN5O2/c1-19(2)8-13-9-20(3,10-19)11-25(13)18-16(26(27)28)17(22-12-23-18)24-15-7-5-4-6-14(15)21/h4-7,12-13H,8-11H2,1-3H3,(H,22,23,24)
InChIKeyQXVXEWOAICJAAY-UHFFFAOYSA-N
XLogP5.30
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.35
LogP ≤ 55.30
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

N-(2,3-dimethylphenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23492766
methyl 2-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate
CID 23492789
N-(3,4-dichlorophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23485447
N'-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]furan-2-carbohydrazide
CID 23492854
N,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23488282
N-benzyl-N-methyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23477958
N-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492107
6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 23489702
2-[2-chloro-5-methyl-4-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
CID 23483068
1,3,3-trimethyl-6-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-6-azabicyclo[3.2.1]octane
CID 23492824
N-benzyl-5-nitro-N-pyridin-2-yl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23492881
N-(2-bromophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 23477333

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine?
The IUPAC name of N-(2-bromophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine (CID 23492805) is N-(2-bromophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(2-bromophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine?
The canonical SMILES for N-(2-bromophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine is CC1(C)CC2CC(C)(CN2c2ncnc(Nc3ccccc3Br)c2[N+](=O)[O-])C1.
What is the InChIKey of N-(2-bromophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine?
The InChIKey is QXVXEWOAICJAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O2/c1-19(2)8-13-9-20(3,10-19)11-25(13)18-16(26(27)28)17(22-12-23-18)24-15-7-5-4-6-14(15)21/h4-7,12-13H,8-11H2,1-3H3,(H,22,23,24).
What are the key properties of N-(2-bromophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine?
N-(2-bromophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine has a molecular weight of 446.35 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine is sourced from PubChem (CID 23492805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).