(2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

C21H19N5O3 — CID 56724560

IUPAC(2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C21H19N5O3/c27-21(17-8-4-5-9-19(17)26(28)29)25-12-10-24(11-13-25)20-14-18(22-15-23-20)16-6-2-1-3-7-16/h1-9,14-15H,10-13H2
InChIKeyAZADHJYUHBERCF-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.01
Rot. Bonds4

About (2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

(2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 56724560) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is (2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID56724560
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name(2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C21H19N5O3/c27-21(17-8-4-5-9-19(17)26(28)29)25-12-10-24(11-13-25)20-14-18(22-15-23-20)16-6-2-1-3-7-16/h1-9,14-15H,10-13H2
InChIKeyAZADHJYUHBERCF-UHFFFAOYSA-N
XLogP3.01
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
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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Related Compounds

(2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516601
(3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516584
(4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108736706
(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 16546256
[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108736723
[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 56764803
2-(4-nitrophenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 90516644
(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516583
4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 90516591
(3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516750
cyclopropyl-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516549
(2-nitro-4-phenylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 151936086

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 56724560) is (2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCN(c2cc(-c3ccccc3)ncn2)CC1.
What is the InChIKey of (2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is AZADHJYUHBERCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c27-21(17-8-4-5-9-19(17)26(28)29)25-12-10-24(11-13-25)20-14-18(22-15-23-20)16-6-2-1-3-7-16/h1-9,14-15H,10-13H2.
What are the key properties of (2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
(2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 389.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 56724560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).