N-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

C16H18BrN5O2 — CID 23492107

IUPACN-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCCCN1c1ncnc(Nc2ccccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C16H18BrN5O2/c1-11-6-4-5-9-21(11)16-14(22(23)24)15(18-10-19-16)20-13-8-3-2-7-12(13)17/h2-3,7-8,10-11H,4-6,9H2,1H3,(H,18,19,20)
InChIKeyYAJVATUKVFPJMH-UHFFFAOYSA-N
MW392.26 g/mol
LogP4.27
Rot. Bonds4

About N-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

N-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23492107) has the molecular formula C16H18BrN5O2 and a molecular weight of 392.26 g/mol. Its IUPAC name is N-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23492107
Molecular FormulaC16H18BrN5O2
Molecular Weight392.26 g/mol
Exact Mass391.06
IUPAC NameN-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCCCN1c1ncnc(Nc2ccccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C16H18BrN5O2/c1-11-6-4-5-9-21(11)16-14(22(23)24)15(18-10-19-16)20-13-8-3-2-7-12(13)17/h2-3,7-8,10-11H,4-6,9H2,1H3,(H,18,19,20)
InChIKeyYAJVATUKVFPJMH-UHFFFAOYSA-N
XLogP4.27
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 54.27
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

2-methyl-N-[6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine
CID 23492081
6-(2-methylpiperidin-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23483725
N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23486885
N-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492114
6-(2-ethylpiperidin-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23492456
N-(3,4-dichlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23485443
N-(2-chlorophenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492457
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492094
6-(4-benzylpiperidin-1-yl)-N-(2-bromophenyl)-5-nitropyrimidin-4-amine
CID 23491395
N-(2-bromophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23492805
6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23487885
N'-[6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23492154

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 23492107) is N-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is CC1CCCCN1c1ncnc(Nc2ccccc2Br)c1[N+](=O)[O-].
What is the InChIKey of N-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is YAJVATUKVFPJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O2/c1-11-6-4-5-9-21(11)16-14(22(23)24)15(18-10-19-16)20-13-8-3-2-7-12(13)17/h2-3,7-8,10-11H,4-6,9H2,1H3,(H,18,19,20).
What are the key properties of N-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
N-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 392.26 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23492107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).