N-(4-methylsulfonylphenyl)-5-nitro-6-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-amine

C20H21N5O7S3 — CID 11295648

IUPACN-(4-methylsulfonylphenyl)-5-nitro-6-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc(OC3CCN(S(=O)(=O)c4cccs4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N5O7S3/c1-34(28,29)16-6-4-14(5-7-16)23-19-18(25(26)27)20(22-13-21-19)32-15-8-10-24(11-9-15)35(30,31)17-3-2-12-33-17/h2-7,12-13,15H,8-11H2,1H3,(H,21,22,23)
InChIKeyOGIWNXGYRVBJBD-UHFFFAOYSA-N
MW539.62 g/mol
LogP2.83
Rot. Bonds8

About N-(4-methylsulfonylphenyl)-5-nitro-6-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-amine

N-(4-methylsulfonylphenyl)-5-nitro-6-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-amine (PubChem CID 11295648) has the molecular formula C20H21N5O7S3 and a molecular weight of 539.62 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-5-nitro-6-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-5-nitro-6-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-amine
PubChem CID11295648
Molecular FormulaC20H21N5O7S3
Molecular Weight539.62 g/mol
Exact Mass539.06
IUPAC NameN-(4-methylsulfonylphenyl)-5-nitro-6-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc(OC3CCN(S(=O)(=O)c4cccs4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N5O7S3/c1-34(28,29)16-6-4-14(5-7-16)23-19-18(25(26)27)20(22-13-21-19)32-15-8-10-24(11-9-15)35(30,31)17-3-2-12-33-17/h2-7,12-13,15H,8-11H2,1H3,(H,21,22,23)
InChIKeyOGIWNXGYRVBJBD-UHFFFAOYSA-N
XLogP2.83
TPSA161.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

methyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 22533794
N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23495218
4-thiophen-3-yloxy-1-thiophen-2-ylsulfonylpiperidine
CID 122246250
6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methanimidoyl-N-(4-methylsulfonylphenyl)pyrimidin-4-amine
CID 142990404
propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11224943
5-chloro-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyridine
CID 71798965
1-(6-cyclohexyloxy-5-nitropyrimidin-4-yl)-2-phenylhydrazine
CID 22526760
N-(2-fluoro-4-methylsulfonylphenyl)-7-(1-thiophen-2-ylsulfonylpiperidin-4-yl)furo[3,2-d]pyrimidin-4-amine
CID 56592154
dimethyl 5-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486442
6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
CID 22530624
N-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23480737
2,4-dimethyl-6-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyrimidine
CID 121161086

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-5-nitro-6-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-amine?
The IUPAC name of N-(4-methylsulfonylphenyl)-5-nitro-6-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-amine (CID 11295648) is N-(4-methylsulfonylphenyl)-5-nitro-6-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-amine.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-5-nitro-6-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-amine?
The canonical SMILES for N-(4-methylsulfonylphenyl)-5-nitro-6-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-amine is CS(=O)(=O)c1ccc(Nc2ncnc(OC3CCN(S(=O)(=O)c4cccs4)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methylsulfonylphenyl)-5-nitro-6-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-amine?
The InChIKey is OGIWNXGYRVBJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O7S3/c1-34(28,29)16-6-4-14(5-7-16)23-19-18(25(26)27)20(22-13-21-19)32-15-8-10-24(11-9-15)35(30,31)17-3-2-12-33-17/h2-7,12-13,15H,8-11H2,1H3,(H,21,22,23).
What are the key properties of N-(4-methylsulfonylphenyl)-5-nitro-6-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-amine?
N-(4-methylsulfonylphenyl)-5-nitro-6-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-amine has a molecular weight of 539.62 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-5-nitro-6-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-amine is sourced from PubChem (CID 11295648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).