N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

C16H18BrN5O2 — CID 23491938

IUPACN-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCCN(c2ncnc(Nc3ccc(Br)cc3)c2[N+](=O)[O-])C1
InChIInChI=1S/C16H18BrN5O2/c1-11-3-2-8-21(9-11)16-14(22(23)24)15(18-10-19-16)20-13-6-4-12(17)5-7-13/h4-7,10-11H,2-3,8-9H2,1H3,(H,18,19,20)
InChIKeyLHYPEWBOEMEBIQ-UHFFFAOYSA-N
MW392.26 g/mol
LogP4.13
Rot. Bonds4

About N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23491938) has the molecular formula C16H18BrN5O2 and a molecular weight of 392.26 g/mol. Its IUPAC name is N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23491938
Molecular FormulaC16H18BrN5O2
Molecular Weight392.26 g/mol
Exact Mass391.06
IUPAC NameN-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCCN(c2ncnc(Nc3ccc(Br)cc3)c2[N+](=O)[O-])C1
InChIInChI=1S/C16H18BrN5O2/c1-11-3-2-8-21(9-11)16-14(22(23)24)15(18-10-19-16)20-13-6-4-12(17)5-7-13/h4-7,10-11H,2-3,8-9H2,1H3,(H,18,19,20)
InChIKeyLHYPEWBOEMEBIQ-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
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-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23492028
N-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491920
1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489697
N'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23491965
6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023
N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491955
N-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490868
N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23479397
N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491898
N-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491913
6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763
4-[[6-(3-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494413

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 23491938) is N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is CC1CCCN(c2ncnc(Nc3ccc(Br)cc3)c2[N+](=O)[O-])C1.
What is the InChIKey of N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is LHYPEWBOEMEBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O2/c1-11-3-2-8-21(9-11)16-14(22(23)24)15(18-10-19-16)20-13-6-4-12(17)5-7-13/h4-7,10-11H,2-3,8-9H2,1H3,(H,18,19,20).
What are the key properties of N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 392.26 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23491938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).