(4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

C25H26N6O4 — CID 108736706

IUPAC(4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C25H26N6O4/c32-25(20-6-7-22(23(16-20)31(33)34)28-12-14-35-15-13-28)30-10-8-29(9-11-30)24-17-21(26-18-27-24)19-4-2-1-3-5-19/h1-7,16-18H,8-15H2
InChIKeyOEKBZJHJWNNKNY-UHFFFAOYSA-N
MW474.52 g/mol
LogP2.85
Rot. Bonds5

About (4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

(4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 108736706) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is (4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID108736706
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name(4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C25H26N6O4/c32-25(20-6-7-22(23(16-20)31(33)34)28-12-14-35-15-13-28)30-10-8-29(9-11-30)24-17-21(26-18-27-24)19-4-2-1-3-5-19/h1-7,16-18H,8-15H2
InChIKeyOEKBZJHJWNNKNY-UHFFFAOYSA-N
XLogP2.85
TPSA104.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.85
H-Bond Donors ≤ 50
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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Related Compounds

[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108736884
[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108731798
(3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516584
(2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56724560
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
4-(6-phenylpyrimidin-4-yl)morpholine
CID 1082059
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108731180
(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516583
N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide
CID 16603866
[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108741833
4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 90516591

Frequently Asked Questions

What is the IUPAC name of (4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 108736706) is (4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1.
What is the InChIKey of (4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is OEKBZJHJWNNKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c32-25(20-6-7-22(23(16-20)31(33)34)28-12-14-35-15-13-28)30-10-8-29(9-11-30)24-17-21(26-18-27-24)19-4-2-1-3-5-19/h1-7,16-18H,8-15H2.
What are the key properties of (4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
(4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 474.52 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 108736706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).