(4-methoxy-3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C16H17N5O4 — CID 1247594

IUPAC(4-methoxy-3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N5O4/c1-25-14-4-3-12(11-13(14)21(23)24)15(22)19-7-9-20(10-8-19)16-17-5-2-6-18-16/h2-6,11H,7-10H2,1H3
InChIKeyLEOYNIYIFRVDNY-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.36
Rot. Bonds4

About (4-methoxy-3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(4-methoxy-3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 1247594) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is (4-methoxy-3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-methoxy-3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID1247594
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name(4-methoxy-3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N5O4/c1-25-14-4-3-12(11-13(14)21(23)24)15(22)19-7-9-20(10-8-19)16-17-5-2-6-18-16/h2-6,11H,7-10H2,1H3
InChIKeyLEOYNIYIFRVDNY-UHFFFAOYSA-N
XLogP1.36
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.36
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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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-methoxy-3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 1247594) is (4-methoxy-3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-methoxy-3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-methoxy-3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is COc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methoxy-3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is LEOYNIYIFRVDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-25-14-4-3-12(11-13(14)21(23)24)15(22)19-7-9-20(10-8-19)16-17-5-2-6-18-16/h2-6,11H,7-10H2,1H3.
What are the key properties of (4-methoxy-3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(4-methoxy-3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 343.34 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 1247594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).