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

C19H17ClFN7O2 — CID 22537873

IUPACN-(3-chloro-4-fluorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(F)c(Cl)c2)ncnc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H17ClFN7O2/c20-14-11-13(4-5-15(14)21)25-18-17(28(29)30)19(24-12-23-18)27-9-7-26(8-10-27)16-3-1-2-6-22-16/h1-6,11-12H,7-10H2,(H,23,24,25)
InChIKeyDSVHVOVPZILNAM-UHFFFAOYSA-N
MW429.84 g/mol
LogP3.64
Rot. Bonds5

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

N-(3-chloro-4-fluorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 22537873) has the molecular formula C19H17ClFN7O2 and a molecular weight of 429.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID22537873
Molecular FormulaC19H17ClFN7O2
Molecular Weight429.84 g/mol
Exact Mass429.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(F)c(Cl)c2)ncnc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H17ClFN7O2/c20-14-11-13(4-5-15(14)21)25-18-17(28(29)30)19(24-12-23-18)27-9-7-26(8-10-27)16-3-1-2-6-22-16/h1-6,11-12H,7-10H2,(H,23,24,25)
InChIKeyDSVHVOVPZILNAM-UHFFFAOYSA-N
XLogP3.64
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 53.64
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-(3-chloro-4-fluorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (CID 22537873) is N-(3-chloro-4-fluorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc(F)c(Cl)c2)ncnc1N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is DSVHVOVPZILNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN7O2/c20-14-11-13(4-5-15(14)21)25-18-17(28(29)30)19(24-12-23-18)27-9-7-26(8-10-27)16-3-1-2-6-22-16/h1-6,11-12H,7-10H2,(H,23,24,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
N-(3-chloro-4-fluorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 429.84 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 22537873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).