4-(3-fluorophenoxy)-6-[(3S)-3-methyl-4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine

C22H22FN5O3 — CID 93296720

IUPAC4-(3-fluorophenoxy)-6-[(3S)-3-methyl-4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine
SMILESC[C@H]1CN(c2cc(Oc3cccc(F)c3)ncn2)CCN1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22FN5O3/c1-16-13-27(9-8-26(16)14-17-4-2-6-19(10-17)28(29)30)21-12-22(25-15-24-21)31-20-7-3-5-18(23)11-20/h2-7,10-12,15-16H,8-9,13-14H2,1H3/t16-/m0/s1
InChIKeyCHCROBPCRPLFQH-INIZCTEOSA-N
MW423.45 g/mol
LogP4.03
Rot. Bonds6

About 4-(3-fluorophenoxy)-6-[(3S)-3-methyl-4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine

4-(3-fluorophenoxy)-6-[(3S)-3-methyl-4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 93296720) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-(3-fluorophenoxy)-6-[(3S)-3-methyl-4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(3-fluorophenoxy)-6-[(3S)-3-methyl-4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine
PubChem CID93296720
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name4-(3-fluorophenoxy)-6-[(3S)-3-methyl-4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine
SMILESC[C@H]1CN(c2cc(Oc3cccc(F)c3)ncn2)CCN1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22FN5O3/c1-16-13-27(9-8-26(16)14-17-4-2-6-19(10-17)28(29)30)21-12-22(25-15-24-21)31-20-7-3-5-18(23)11-20/h2-7,10-12,15-16H,8-9,13-14H2,1H3/t16-/m0/s1
InChIKeyCHCROBPCRPLFQH-INIZCTEOSA-N
XLogP4.03
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.03
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

1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one
CID 93296671
1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93296566
N-ethyl-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 83282349
1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93296494
4-(4-chlorophenoxy)-6-[(3S)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 93296909
3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93296835
4-(3-fluorophenoxy)-6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidine
CID 83284609
[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 93340686
4-(3-fluorophenoxy)-6-[4-(4-methylphenyl)piperazin-1-yl]pyrimidine
CID 91633843
4-fluoro-6-(3-nitrophenoxy)pyrimidine
CID 115416148
4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methoxypyrimidine
CID 146074484
4-(3-fluorophenoxy)-6-piperazin-1-ylpyrimidine
CID 24715764

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenoxy)-6-[(3S)-3-methyl-4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 4-(3-fluorophenoxy)-6-[(3S)-3-methyl-4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine (CID 93296720) is 4-(3-fluorophenoxy)-6-[(3S)-3-methyl-4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(3-fluorophenoxy)-6-[(3S)-3-methyl-4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(3-fluorophenoxy)-6-[(3S)-3-methyl-4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine is C[C@H]1CN(c2cc(Oc3cccc(F)c3)ncn2)CCN1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-fluorophenoxy)-6-[(3S)-3-methyl-4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is CHCROBPCRPLFQH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-16-13-27(9-8-26(16)14-17-4-2-6-19(10-17)28(29)30)21-12-22(25-15-24-21)31-20-7-3-5-18(23)11-20/h2-7,10-12,15-16H,8-9,13-14H2,1H3/t16-/m0/s1.
What are the key properties of 4-(3-fluorophenoxy)-6-[(3S)-3-methyl-4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine?
4-(3-fluorophenoxy)-6-[(3S)-3-methyl-4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 423.45 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenoxy)-6-[(3S)-3-methyl-4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 93296720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).