[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone

C24H25N5O5 — CID 93296537

IUPAC[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCOc1cc(C)ccc1Oc1cc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](C)C2)ncn1
InChIInChI=1S/C24H25N5O5/c1-16-7-8-20(21(11-16)33-3)34-23-13-22(25-15-26-23)27-9-10-28(17(2)14-27)24(30)18-5-4-6-19(12-18)29(31)32/h4-8,11-13,15,17H,9-10,14H2,1-3H3/t17-/m1/s1
InChIKeyLHKLHVRFERXPDQ-QGZVFWFLSA-N
MW463.49 g/mol
LogP3.85
Rot. Bonds6

About [(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone

[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 93296537) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is [(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID93296537
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCOc1cc(C)ccc1Oc1cc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](C)C2)ncn1
InChIInChI=1S/C24H25N5O5/c1-16-7-8-20(21(11-16)33-3)34-23-13-22(25-15-26-23)27-9-10-28(17(2)14-27)24(30)18-5-4-6-19(12-18)29(31)32/h4-8,11-13,15,17H,9-10,14H2,1-3H3/t17-/m1/s1
InChIKeyLHKLHVRFERXPDQ-QGZVFWFLSA-N
XLogP3.85
TPSA110.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.85
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-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 83286913
[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 93340686
(3-chlorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 83286902
[(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 93296453
(4-fluorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 42807364
[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 83286952
1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93296533
2-methoxy-1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 93296665
[4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
CID 83287339
[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
CID 93296764
[4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone
CID 42872695
[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 93296936

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone (CID 93296537) is [(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone is COc1cc(C)ccc1Oc1cc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](C)C2)ncn1.
What is the InChIKey of [(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is LHKLHVRFERXPDQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25N5O5/c1-16-7-8-20(21(11-16)33-3)34-23-13-22(25-15-26-23)27-9-10-28(17(2)14-27)24(30)18-5-4-6-19(12-18)29(31)32/h4-8,11-13,15,17H,9-10,14H2,1-3H3/t17-/m1/s1.
What are the key properties of [(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone?
[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 463.49 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 93296537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).