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

C19H18ClN7O2 — CID 21080891

IUPACN-(4-chlorophenyl)-5-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(Nc2ccc(Cl)cc2)nc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H18ClN7O2/c20-14-4-6-15(7-5-14)23-19-22-13-16(27(28)29)18(24-19)26-11-9-25(10-12-26)17-3-1-2-8-21-17/h1-8,13H,9-12H2,(H,22,23,24)
InChIKeyHVKVXLSURMVGLB-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.50
Rot. Bonds5

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

N-(4-chlorophenyl)-5-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine (PubChem CID 21080891) has the molecular formula C19H18ClN7O2 and a molecular weight of 411.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
PubChem CID21080891
Molecular FormulaC19H18ClN7O2
Molecular Weight411.85 g/mol
Exact Mass411.12
IUPAC NameN-(4-chlorophenyl)-5-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(Nc2ccc(Cl)cc2)nc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H18ClN7O2/c20-14-4-6-15(7-5-14)23-19-22-13-16(27(28)29)18(24-19)26-11-9-25(10-12-26)17-3-1-2-8-21-17/h1-8,13H,9-12H2,(H,22,23,24)
InChIKeyHVKVXLSURMVGLB-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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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine?
The IUPAC name of N-(4-chlorophenyl)-5-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine (CID 21080891) is N-(4-chlorophenyl)-5-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-chlorophenyl)-5-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-(4-chlorophenyl)-5-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine is O=[N+]([O-])c1cnc(Nc2ccc(Cl)cc2)nc1N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-5-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine?
The InChIKey is HVKVXLSURMVGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O2/c20-14-4-6-15(7-5-14)23-19-22-13-16(27(28)29)18(24-19)26-11-9-25(10-12-26)17-3-1-2-8-21-17/h1-8,13H,9-12H2,(H,22,23,24).
What are the key properties of N-(4-chlorophenyl)-5-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine?
N-(4-chlorophenyl)-5-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-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-(4-chlorophenyl)-5-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 21080891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).