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

C20H18FN5O6 — CID 3768060

IUPAC[4-[6-(2-fluoro-6-methoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCOc1cccc(F)c1Oc1ncnc(N2CCN(C(=O)c3ccco3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H18FN5O6/c1-30-14-5-2-4-13(21)17(14)32-19-16(26(28)29)18(22-12-23-19)24-7-9-25(10-8-24)20(27)15-6-3-11-31-15/h2-6,11-12H,7-10H2,1H3
InChIKeyDCHBYBUKRKTITO-UHFFFAOYSA-N
MW443.39 g/mol
LogP2.88
Rot. Bonds6

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

[4-[6-(2-fluoro-6-methoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 3768060) has the molecular formula C20H18FN5O6 and a molecular weight of 443.39 g/mol. Its IUPAC name is [4-[6-(2-fluoro-6-methoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[6-(2-fluoro-6-methoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID3768060
Molecular FormulaC20H18FN5O6
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC Name[4-[6-(2-fluoro-6-methoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCOc1cccc(F)c1Oc1ncnc(N2CCN(C(=O)c3ccco3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H18FN5O6/c1-30-14-5-2-4-13(21)17(14)32-19-16(26(28)29)18(22-12-23-19)24-7-9-25(10-8-24)20(27)15-6-3-11-31-15/h2-6,11-12H,7-10H2,1H3
InChIKeyDCHBYBUKRKTITO-UHFFFAOYSA-N
XLogP2.88
TPSA124.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(2,6-dimethoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3829106
[4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3801431
1-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one
CID 3351185
methyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 3471860
[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-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 3464839
furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 34470441
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
4-[2-(2-fluoro-6-methoxyphenoxy)-3-pyridinyl]piperazine-1-carboxylic acid
CID 68876059
1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone
CID 3340403
8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23494068

Frequently Asked Questions

What is the IUPAC name of [4-[6-(2-fluoro-6-methoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[6-(2-fluoro-6-methoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone (CID 3768060) is [4-[6-(2-fluoro-6-methoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[6-(2-fluoro-6-methoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[6-(2-fluoro-6-methoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone is COc1cccc(F)c1Oc1ncnc(N2CCN(C(=O)c3ccco3)CC2)c1[N+](=O)[O-].
What is the InChIKey of [4-[6-(2-fluoro-6-methoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is DCHBYBUKRKTITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O6/c1-30-14-5-2-4-13(21)17(14)32-19-16(26(28)29)18(22-12-23-19)24-7-9-25(10-8-24)20(27)15-6-3-11-31-15/h2-6,11-12H,7-10H2,1H3.
What are the key properties of [4-[6-(2-fluoro-6-methoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[6-(2-fluoro-6-methoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 443.39 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(2-fluoro-6-methoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 3768060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).