6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine

C19H17Cl2N7O2 — CID 23491144

IUPAC6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2cccnc2Cl)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H17Cl2N7O2/c20-13-3-1-4-14(11-13)26-7-9-27(10-8-26)19-16(28(29)30)18(23-12-24-19)25-15-5-2-6-22-17(15)21/h1-6,11-12H,7-10H2,(H,23,24,25)
InChIKeyFZNQVVYDRYIDGB-UHFFFAOYSA-N
MW446.30 g/mol
LogP4.16
Rot. Bonds5

About 6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine

6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine (PubChem CID 23491144) has the molecular formula C19H17Cl2N7O2 and a molecular weight of 446.30 g/mol. Its IUPAC name is 6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
PubChem CID23491144
Molecular FormulaC19H17Cl2N7O2
Molecular Weight446.30 g/mol
Exact Mass445.08
IUPAC Name6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2cccnc2Cl)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H17Cl2N7O2/c20-13-3-1-4-14(11-13)26-7-9-27(10-8-26)19-16(28(29)30)18(23-12-24-19)25-15-5-2-6-22-17(15)21/h1-6,11-12H,7-10H2,(H,23,24,25)
InChIKeyFZNQVVYDRYIDGB-UHFFFAOYSA-N
XLogP4.16
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23481936
N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484587
1-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
CID 23491009
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine
CID 23491131
N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532565
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-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine
CID 23491059
ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494253
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
CID 23491020
N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23481027
N-(2,4-dichlorophenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489406

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine (CID 23491144) is 6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Nc2cccnc2Cl)ncnc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine?
The InChIKey is FZNQVVYDRYIDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N7O2/c20-13-3-1-4-14(11-13)26-7-9-27(10-8-26)19-16(28(29)30)18(23-12-24-19)25-15-5-2-6-22-17(15)21/h1-6,11-12H,7-10H2,(H,23,24,25).
What are the key properties of 6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine?
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine has a molecular weight of 446.30 g/mol, XLogP of 4.16, 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]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23491144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).