(4-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C15H15N5O3 — CID 843085

IUPAC(4-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H15N5O3/c21-14(12-2-4-13(5-3-12)20(22)23)18-8-10-19(11-9-18)15-16-6-1-7-17-15/h1-7H,8-11H2
InChIKeyNYJNVZXYNPDHLE-UHFFFAOYSA-N
MW313.32 g/mol
LogP1.35
Rot. Bonds3

About (4-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(4-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 843085) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is (4-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID843085
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name(4-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H15N5O3/c21-14(12-2-4-13(5-3-12)20(22)23)18-8-10-19(11-9-18)15-16-6-1-7-17-15/h1-7H,8-11H2
InChIKeyNYJNVZXYNPDHLE-UHFFFAOYSA-N
XLogP1.35
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.35
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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 843085) is (4-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (4-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is NYJNVZXYNPDHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c21-14(12-2-4-13(5-3-12)20(22)23)18-8-10-19(11-9-18)15-16-6-1-7-17-15/h1-7H,8-11H2.
What are the key properties of (4-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(4-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 313.32 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 843085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).