[4-[6-(1-benzothiophen-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone

C22H20N6O4S — CID 3586304

IUPAC[4-[6-(1-benzothiophen-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(c2ncnc(NCc3csc4ccccc34)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H20N6O4S/c29-22(17-5-3-11-32-17)27-9-7-26(8-10-27)21-19(28(30)31)20(24-14-25-21)23-12-15-13-33-18-6-2-1-4-16(15)18/h1-6,11,13-14H,7-10,12H2,(H,23,24,25)
InChIKeyKGGWPTVNDWNVEV-UHFFFAOYSA-N
MW464.51 g/mol
LogP3.77
Rot. Bonds6

About [4-[6-(1-benzothiophen-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[6-(1-benzothiophen-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 3586304) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is [4-[6-(1-benzothiophen-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[6-(1-benzothiophen-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID3586304
Molecular FormulaC22H20N6O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC Name[4-[6-(1-benzothiophen-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(c2ncnc(NCc3csc4ccccc34)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H20N6O4S/c29-22(17-5-3-11-32-17)27-9-7-26(8-10-27)21-19(28(30)31)20(24-14-25-21)23-12-15-13-33-18-6-2-1-4-16(15)18/h1-6,11,13-14H,7-10,12H2,(H,23,24,25)
InChIKeyKGGWPTVNDWNVEV-UHFFFAOYSA-N
XLogP3.77
TPSA117.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
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

furan-2-yl-[4-[5-nitro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 3489436
[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
N-(furan-2-ylmethyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23489184
[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
[4-[6-(2,6-dimethoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3829106
N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 23488217
N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 23490359
N'-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)furan-2-carbohydrazide
CID 23489620
[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

Frequently Asked Questions

What is the IUPAC name of [4-[6-(1-benzothiophen-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[6-(1-benzothiophen-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone (CID 3586304) is [4-[6-(1-benzothiophen-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[6-(1-benzothiophen-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[6-(1-benzothiophen-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCN(c2ncnc(NCc3csc4ccccc34)c2[N+](=O)[O-])CC1.
What is the InChIKey of [4-[6-(1-benzothiophen-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is KGGWPTVNDWNVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S/c29-22(17-5-3-11-32-17)27-9-7-26(8-10-27)21-19(28(30)31)20(24-14-25-21)23-12-15-13-33-18-6-2-1-4-16(15)18/h1-6,11,13-14H,7-10,12H2,(H,23,24,25).
What are the key properties of [4-[6-(1-benzothiophen-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[6-(1-benzothiophen-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 464.51 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(1-benzothiophen-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 3586304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).