(4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C20H24N6O3 — CID 122344326

IUPAC(4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccnc(N3CCCCC3)n2)CC1
InChIInChI=1S/C20H24N6O3/c27-19(16-4-6-17(7-5-16)26(28)29)24-14-12-23(13-15-24)18-8-9-21-20(22-18)25-10-2-1-3-11-25/h4-9H,1-3,10-15H2
InChIKeyGIWUVSNDUFWZCT-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.34
Rot. Bonds4

About (4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

(4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122344326) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID122344326
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name(4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccnc(N3CCCCC3)n2)CC1
InChIInChI=1S/C20H24N6O3/c27-19(16-4-6-17(7-5-16)26(28)29)24-14-12-23(13-15-24)18-8-9-21-20(22-18)25-10-2-1-3-11-25/h4-9H,1-3,10-15H2
InChIKeyGIWUVSNDUFWZCT-UHFFFAOYSA-N
XLogP2.34
TPSA95.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2,1,3-benzothiadiazol-5-yl-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344080
(4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 28526442
(3-fluoro-4-methylphenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344165
(6-methoxy-3-pyridinyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344220
(5-methylpyrazin-2-yl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344221
(5-bromo-3-pyridinyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344098
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane
CID 112883879
(6-ethoxy-3-pyridinyl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122343885
6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 122132156
(2-bromophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344318
4-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
CID 122344468

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 122344326) is (4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccnc(N3CCCCC3)n2)CC1.
What is the InChIKey of (4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is GIWUVSNDUFWZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c27-19(16-4-6-17(7-5-16)26(28)29)24-14-12-23(13-15-24)18-8-9-21-20(22-18)25-10-2-1-3-11-25/h4-9H,1-3,10-15H2.
What are the key properties of (4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
(4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 396.45 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122344326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).