6-[4-[5-(2-methylpropyl)-1,2,4,3-trioxazolidin-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine

C21H28N6O7S — CID 87931301

IUPAC6-[4-[5-(2-methylpropyl)-1,2,4,3-trioxazolidin-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine
SMILESCC(C)CC1(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])CC2)ONOO1
InChIInChI=1S/C21H28N6O7S/c1-14(2)12-21(32-25-34-33-21)15-8-10-26(11-9-15)20-18(27(28)29)19(22-13-23-20)24-16-4-6-17(7-5-16)35(3,30)31/h4-7,13-15,25H,8-12H2,1-3H3,(H,22,23,24)
InChIKeyRIOXQDMOSRZIAB-UHFFFAOYSA-N
MW508.56 g/mol
LogP2.89
Rot. Bonds8

About 6-[4-[5-(2-methylpropyl)-1,2,4,3-trioxazolidin-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine

6-[4-[5-(2-methylpropyl)-1,2,4,3-trioxazolidin-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine (PubChem CID 87931301) has the molecular formula C21H28N6O7S and a molecular weight of 508.56 g/mol. Its IUPAC name is 6-[4-[5-(2-methylpropyl)-1,2,4,3-trioxazolidin-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[5-(2-methylpropyl)-1,2,4,3-trioxazolidin-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine
PubChem CID87931301
Molecular FormulaC21H28N6O7S
Molecular Weight508.56 g/mol
Exact Mass508.17
IUPAC Name6-[4-[5-(2-methylpropyl)-1,2,4,3-trioxazolidin-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine
SMILESCC(C)CC1(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])CC2)ONOO1
InChIInChI=1S/C21H28N6O7S/c1-14(2)12-21(32-25-34-33-21)15-8-10-26(11-9-15)20-18(27(28)29)19(22-13-23-20)24-16-4-6-17(7-5-16)35(3,30)31/h4-7,13-15,25H,8-12H2,1-3H3,(H,22,23,24)
InChIKeyRIOXQDMOSRZIAB-UHFFFAOYSA-N
XLogP2.89
TPSA158.05 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

6-[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine
CID 25053111
1-[6-(4-butan-2-ylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107715
ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216475
1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22533896
N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 23490287
N-(4-morpholin-4-ylsulfonylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 141276032
N-(4-methylsulfonylphenyl)-5-nitro-6-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-4-amine
CID 58216486
6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482837
[1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 69376665
6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490316
N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23479397
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-(2-methylpropyl)-1,2,4,3-trioxazolidin-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-[4-[5-(2-methylpropyl)-1,2,4,3-trioxazolidin-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine (CID 87931301) is 6-[4-[5-(2-methylpropyl)-1,2,4,3-trioxazolidin-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-[4-[5-(2-methylpropyl)-1,2,4,3-trioxazolidin-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-[4-[5-(2-methylpropyl)-1,2,4,3-trioxazolidin-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine is CC(C)CC1(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])CC2)ONOO1.
What is the InChIKey of 6-[4-[5-(2-methylpropyl)-1,2,4,3-trioxazolidin-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is RIOXQDMOSRZIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O7S/c1-14(2)12-21(32-25-34-33-21)15-8-10-26(11-9-15)20-18(27(28)29)19(22-13-23-20)24-16-4-6-17(7-5-16)35(3,30)31/h4-7,13-15,25H,8-12H2,1-3H3,(H,22,23,24).
What are the key properties of 6-[4-[5-(2-methylpropyl)-1,2,4,3-trioxazolidin-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine?
6-[4-[5-(2-methylpropyl)-1,2,4,3-trioxazolidin-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 508.56 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-(2-methylpropyl)-1,2,4,3-trioxazolidin-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 87931301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).