5-fluoro-2-[4-[2-[(4-methoxyphenyl)methoxy]-4-nitrophenyl]piperazin-1-yl]pyrimidine

C22H22FN5O4 — CID 121352748

IUPAC5-fluoro-2-[4-[2-[(4-methoxyphenyl)methoxy]-4-nitrophenyl]piperazin-1-yl]pyrimidine
SMILESCOc1ccc(COc2cc([N+](=O)[O-])ccc2N2CCN(c3ncc(F)cn3)CC2)cc1
InChIInChI=1S/C22H22FN5O4/c1-31-19-5-2-16(3-6-19)15-32-21-12-18(28(29)30)4-7-20(21)26-8-10-27(11-9-26)22-24-13-17(23)14-25-22/h2-7,12-14H,8-11,15H2,1H3
InChIKeyHXHHIPLRAFRMSW-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.44
Rot. Bonds7

About 5-fluoro-2-[4-[2-[(4-methoxyphenyl)methoxy]-4-nitrophenyl]piperazin-1-yl]pyrimidine

5-fluoro-2-[4-[2-[(4-methoxyphenyl)methoxy]-4-nitrophenyl]piperazin-1-yl]pyrimidine (PubChem CID 121352748) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is 5-fluoro-2-[4-[2-[(4-methoxyphenyl)methoxy]-4-nitrophenyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-[4-[2-[(4-methoxyphenyl)methoxy]-4-nitrophenyl]piperazin-1-yl]pyrimidine
PubChem CID121352748
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Name5-fluoro-2-[4-[2-[(4-methoxyphenyl)methoxy]-4-nitrophenyl]piperazin-1-yl]pyrimidine
SMILESCOc1ccc(COc2cc([N+](=O)[O-])ccc2N2CCN(c3ncc(F)cn3)CC2)cc1
InChIInChI=1S/C22H22FN5O4/c1-31-19-5-2-16(3-6-19)15-32-21-12-18(28(29)30)4-7-20(21)26-8-10-27(11-9-26)22-24-13-17(23)14-25-22/h2-7,12-14H,8-11,15H2,1H3
InChIKeyHXHHIPLRAFRMSW-UHFFFAOYSA-N
XLogP3.44
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 5-fluoro-2-[4-[2-[(4-methoxyphenyl)methoxy]-4-nitrophenyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 5-fluoro-2-[4-[2-[(4-methoxyphenyl)methoxy]-4-nitrophenyl]piperazin-1-yl]pyrimidine (CID 121352748) is 5-fluoro-2-[4-[2-[(4-methoxyphenyl)methoxy]-4-nitrophenyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-fluoro-2-[4-[2-[(4-methoxyphenyl)methoxy]-4-nitrophenyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-fluoro-2-[4-[2-[(4-methoxyphenyl)methoxy]-4-nitrophenyl]piperazin-1-yl]pyrimidine is COc1ccc(COc2cc([N+](=O)[O-])ccc2N2CCN(c3ncc(F)cn3)CC2)cc1.
What is the InChIKey of 5-fluoro-2-[4-[2-[(4-methoxyphenyl)methoxy]-4-nitrophenyl]piperazin-1-yl]pyrimidine?
The InChIKey is HXHHIPLRAFRMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-31-19-5-2-16(3-6-19)15-32-21-12-18(28(29)30)4-7-20(21)26-8-10-27(11-9-26)22-24-13-17(23)14-25-22/h2-7,12-14H,8-11,15H2,1H3.
What are the key properties of 5-fluoro-2-[4-[2-[(4-methoxyphenyl)methoxy]-4-nitrophenyl]piperazin-1-yl]pyrimidine?
5-fluoro-2-[4-[2-[(4-methoxyphenyl)methoxy]-4-nitrophenyl]piperazin-1-yl]pyrimidine has a molecular weight of 439.45 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[2-[(4-methoxyphenyl)methoxy]-4-nitrophenyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 121352748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).