N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine

C19H18ClN7O2 — CID 22532565

IUPACN-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2cccc(Cl)c2)ncnc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H18ClN7O2/c20-14-4-3-5-15(12-14)24-18-17(27(28)29)19(23-13-22-18)26-10-8-25(9-11-26)16-6-1-2-7-21-16/h1-7,12-13H,8-11H2,(H,22,23,24)
InChIKeyGTJPQYZQESSSJD-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.50
Rot. Bonds5

About N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine

N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 22532565) has the molecular formula C19H18ClN7O2 and a molecular weight of 411.85 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID22532565
Molecular FormulaC19H18ClN7O2
Molecular Weight411.85 g/mol
Exact Mass411.12
IUPAC NameN-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2cccc(Cl)c2)ncnc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H18ClN7O2/c20-14-4-3-5-15(12-14)24-18-17(27(28)29)19(23-13-22-18)26-10-8-25(9-11-26)16-6-1-2-7-21-16/h1-7,12-13H,8-11H2,(H,22,23,24)
InChIKeyGTJPQYZQESSSJD-UHFFFAOYSA-N
XLogP3.50
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532900
1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22532592
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23481936
6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23491398
N-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22533448
4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 23477405
N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23485427
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
CID 23491144
N-(3-bromophenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490559
N-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23483494
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 23488217

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (CID 22532565) is N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is O=[N+]([O-])c1c(Nc2cccc(Cl)c2)ncnc1N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is GTJPQYZQESSSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O2/c20-14-4-3-5-15(12-14)24-18-17(27(28)29)19(23-13-22-18)26-10-8-25(9-11-26)16-6-1-2-7-21-16/h1-7,12-13H,8-11H2,(H,22,23,24).
What are the key properties of N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 411.85 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 22532565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).