methyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate

C21H19N5O7 — CID 3471860

IUPACmethyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1cccc(Oc2ncnc(N3CCN(C(=O)c4ccco4)CC3)c2[N+](=O)[O-])c1
InChIInChI=1S/C21H19N5O7/c1-31-21(28)14-4-2-5-15(12-14)33-19-17(26(29)30)18(22-13-23-19)24-7-9-25(10-8-24)20(27)16-6-3-11-32-16/h2-6,11-13H,7-10H2,1H3
InChIKeyNOEBQDTUEWFQKO-UHFFFAOYSA-N
MW453.41 g/mol
LogP2.52
Rot. Bonds6

About methyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate

methyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate (PubChem CID 3471860) has the molecular formula C21H19N5O7 and a molecular weight of 453.41 g/mol. Its IUPAC name is methyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate
PubChem CID3471860
Molecular FormulaC21H19N5O7
Molecular Weight453.41 g/mol
Exact Mass453.13
IUPAC Namemethyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1cccc(Oc2ncnc(N3CCN(C(=O)c4ccco4)CC3)c2[N+](=O)[O-])c1
InChIInChI=1S/C21H19N5O7/c1-31-21(28)14-4-2-5-15(12-14)33-19-17(26(29)30)18(22-13-23-19)24-7-9-25(10-8-24)20(27)16-6-3-11-32-16/h2-6,11-13H,7-10H2,1H3
InChIKeyNOEBQDTUEWFQKO-UHFFFAOYSA-N
XLogP2.52
TPSA141.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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
[4-[6-(2-fluoro-6-methoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3768060
1-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one
CID 3351185
methyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483280
methyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483279
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
ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23483297
4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482158
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate?
The IUPAC name of methyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate (CID 3471860) is methyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate?
The canonical SMILES for methyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate is COC(=O)c1cccc(Oc2ncnc(N3CCN(C(=O)c4ccco4)CC3)c2[N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate?
The InChIKey is NOEBQDTUEWFQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O7/c1-31-21(28)14-4-2-5-15(12-14)33-19-17(26(29)30)18(22-13-23-19)24-7-9-25(10-8-24)20(27)16-6-3-11-32-16/h2-6,11-13H,7-10H2,1H3.
What are the key properties of methyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate?
methyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate has a molecular weight of 453.41 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 3471860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).