[4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone

C19H16BrN5O5 — CID 3801431

IUPAC[4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(c2ncnc(Oc3ccccc3Br)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H16BrN5O5/c20-13-4-1-2-5-14(13)30-18-16(25(27)28)17(21-12-22-18)23-7-9-24(10-8-23)19(26)15-6-3-11-29-15/h1-6,11-12H,7-10H2
InChIKeyNCOZNRTUYBIJDS-UHFFFAOYSA-N
MW474.27 g/mol
LogP3.49
Rot. Bonds5

About [4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 3801431) has the molecular formula C19H16BrN5O5 and a molecular weight of 474.27 g/mol. Its IUPAC name is [4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID3801431
Molecular FormulaC19H16BrN5O5
Molecular Weight474.27 g/mol
Exact Mass473.03
IUPAC Name[4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(c2ncnc(Oc3ccccc3Br)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H16BrN5O5/c20-13-4-1-2-5-14(13)30-18-16(25(27)28)17(21-12-22-18)23-7-9-24(10-8-23)19(26)15-6-3-11-29-15/h1-6,11-12H,7-10H2
InChIKeyNCOZNRTUYBIJDS-UHFFFAOYSA-N
XLogP3.49
TPSA114.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.27
LogP ≤ 53.49
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

1-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one
CID 3351185
[4-[6-(2,6-dimethoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3829106
[4-[6-(2-fluoro-6-methoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3768060
methyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 3471860
furan-2-yl-[4-[5-nitro-6-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 3464839
[4-[6-[(2,3-dimethoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3690679
furan-2-yl-[4-[5-nitro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 3489436
[4-[6-(1-benzothiophen-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3586304
furan-2-yl-[4-(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 171358351
furan-2-yl-[4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazin-1-yl]methanone
CID 3735386
[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 35757404
1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone
CID 3340403

Frequently Asked Questions

What is the IUPAC name of [4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone (CID 3801431) is [4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCN(c2ncnc(Oc3ccccc3Br)c2[N+](=O)[O-])CC1.
What is the InChIKey of [4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is NCOZNRTUYBIJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O5/c20-13-4-1-2-5-14(13)30-18-16(25(27)28)17(21-12-22-18)23-7-9-24(10-8-23)19(26)15-6-3-11-29-15/h1-6,11-12H,7-10H2.
What are the key properties of [4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 474.27 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 3801431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).