6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine

C19H18ClN7O2 — CID 23481936

IUPAC6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccncc2)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H18ClN7O2/c20-14-2-1-3-16(12-14)25-8-10-26(11-9-25)19-17(27(28)29)18(22-13-23-19)24-15-4-6-21-7-5-15/h1-7,12-13H,8-11H2,(H,21,22,23,24)
InChIKeyLSXVRWWUPXTQEZ-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.50
Rot. Bonds5

About 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine

6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 23481936) has the molecular formula C19H18ClN7O2 and a molecular weight of 411.85 g/mol. Its IUPAC name is 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID23481936
Molecular FormulaC19H18ClN7O2
Molecular Weight411.85 g/mol
Exact Mass411.12
IUPAC Name6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccncc2)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H18ClN7O2/c20-14-2-1-3-16(12-14)25-8-10-26(11-9-25)19-17(27(28)29)18(22-13-23-19)24-15-4-6-21-7-5-15/h1-7,12-13H,8-11H2,(H,21,22,23,24)
InChIKeyLSXVRWWUPXTQEZ-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

6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
CID 23491144
1-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
CID 23491009
N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532565
N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484587
4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482003
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine
CID 23491131
6-(4-benzhydrylpiperazin-1-yl)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23481939
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine
CID 23491004
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 23491122
N-(3-bromophenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490559
N-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine
CID 23491059
1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22532592

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine (CID 23481936) is 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccncc2)ncnc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is LSXVRWWUPXTQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O2/c20-14-2-1-3-16(12-14)25-8-10-26(11-9-25)19-17(27(28)29)18(22-13-23-19)24-15-4-6-21-7-5-15/h1-7,12-13H,8-11H2,(H,21,22,23,24).
What are the key properties of 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine?
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-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 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 23481936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).