N-(4-chloro-2-nitrophenyl)-4-(2-chloropyrimidin-4-yl)piperazine-1-carboxamide

C15H14Cl2N6O3 — CID 162668222

IUPACN-(4-chloro-2-nitrophenyl)-4-(2-chloropyrimidin-4-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1[N+](=O)[O-])N1CCN(c2ccnc(Cl)n2)CC1
InChIInChI=1S/C15H14Cl2N6O3/c16-10-1-2-11(12(9-10)23(25)26)19-15(24)22-7-5-21(6-8-22)13-3-4-18-14(17)20-13/h1-4,9H,5-8H2,(H,19,24)
InChIKeyQIMOVAKFMYXOIT-UHFFFAOYSA-N
MW397.22 g/mol
LogP3.05
Rot. Bonds3

About N-(4-chloro-2-nitrophenyl)-4-(2-chloropyrimidin-4-yl)piperazine-1-carboxamide

N-(4-chloro-2-nitrophenyl)-4-(2-chloropyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 162668222) has the molecular formula C15H14Cl2N6O3 and a molecular weight of 397.22 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-4-(2-chloropyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-4-(2-chloropyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID162668222
Molecular FormulaC15H14Cl2N6O3
Molecular Weight397.22 g/mol
Exact Mass396.05
IUPAC NameN-(4-chloro-2-nitrophenyl)-4-(2-chloropyrimidin-4-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1[N+](=O)[O-])N1CCN(c2ccnc(Cl)n2)CC1
InChIInChI=1S/C15H14Cl2N6O3/c16-10-1-2-11(12(9-10)23(25)26)19-15(24)22-7-5-21(6-8-22)13-3-4-18-14(17)20-13/h1-4,9H,5-8H2,(H,19,24)
InChIKeyQIMOVAKFMYXOIT-UHFFFAOYSA-N
XLogP3.05
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-2-nitrophenyl)-4-(2-chloropyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-4-(2-chloropyrimidin-4-yl)piperazine-1-carboxamide (CID 162668222) is N-(4-chloro-2-nitrophenyl)-4-(2-chloropyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-4-(2-chloropyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-4-(2-chloropyrimidin-4-yl)piperazine-1-carboxamide is O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])N1CCN(c2ccnc(Cl)n2)CC1.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-4-(2-chloropyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is QIMOVAKFMYXOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N6O3/c16-10-1-2-11(12(9-10)23(25)26)19-15(24)22-7-5-21(6-8-22)13-3-4-18-14(17)20-13/h1-4,9H,5-8H2,(H,19,24).
What are the key properties of N-(4-chloro-2-nitrophenyl)-4-(2-chloropyrimidin-4-yl)piperazine-1-carboxamide?
N-(4-chloro-2-nitrophenyl)-4-(2-chloropyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 397.22 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-4-(2-chloropyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 162668222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).