N-(4-methylsulfonylphenyl)-5-nitro-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxypyrimidin-4-amine

C22H24N6O5S — CID 11386161

IUPACN-(4-methylsulfonylphenyl)-5-nitro-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxypyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc(OC3CCN(Cc4cccnc4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H24N6O5S/c1-34(31,32)19-6-4-17(5-7-19)26-21-20(28(29)30)22(25-15-24-21)33-18-8-11-27(12-9-18)14-16-3-2-10-23-13-16/h2-7,10,13,15,18H,8-9,11-12,14H2,1H3,(H,24,25,26)
InChIKeyTUAJGEOZZGFFFZ-UHFFFAOYSA-N
MW484.54 g/mol
LogP2.97
Rot. Bonds8

About N-(4-methylsulfonylphenyl)-5-nitro-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxypyrimidin-4-amine

N-(4-methylsulfonylphenyl)-5-nitro-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxypyrimidin-4-amine (PubChem CID 11386161) has the molecular formula C22H24N6O5S and a molecular weight of 484.54 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-5-nitro-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-5-nitro-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxypyrimidin-4-amine
PubChem CID11386161
Molecular FormulaC22H24N6O5S
Molecular Weight484.54 g/mol
Exact Mass484.15
IUPAC NameN-(4-methylsulfonylphenyl)-5-nitro-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxypyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc(OC3CCN(Cc4cccnc4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H24N6O5S/c1-34(31,32)19-6-4-17(5-7-19)26-21-20(28(29)30)22(25-15-24-21)33-18-8-11-27(12-9-18)14-16-3-2-10-23-13-16/h2-7,10,13,15,18H,8-9,11-12,14H2,1H3,(H,24,25,26)
InChIKeyTUAJGEOZZGFFFZ-UHFFFAOYSA-N
XLogP2.97
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 52.97
H-Bond Donors ≤ 51
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

N-(4-methylsulfonylphenyl)-5-nitro-6-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-amine
CID 11295648
N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23495218
(6R)-6-(4-methylsulfonylphenoxy)-4-(pyridin-3-ylmethyl)-1,4-oxazepane
CID 75367726
methyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 22533794
N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 22527787
6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482056
4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481325
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 22539024
propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11224943
4-N-cyclopentyl-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22528038
N-(3,5-dimethylphenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23479525

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-5-nitro-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxypyrimidin-4-amine?
The IUPAC name of N-(4-methylsulfonylphenyl)-5-nitro-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxypyrimidin-4-amine (CID 11386161) is N-(4-methylsulfonylphenyl)-5-nitro-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxypyrimidin-4-amine.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-5-nitro-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxypyrimidin-4-amine?
The canonical SMILES for N-(4-methylsulfonylphenyl)-5-nitro-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxypyrimidin-4-amine is CS(=O)(=O)c1ccc(Nc2ncnc(OC3CCN(Cc4cccnc4)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methylsulfonylphenyl)-5-nitro-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxypyrimidin-4-amine?
The InChIKey is TUAJGEOZZGFFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5S/c1-34(31,32)19-6-4-17(5-7-19)26-21-20(28(29)30)22(25-15-24-21)33-18-8-11-27(12-9-18)14-16-3-2-10-23-13-16/h2-7,10,13,15,18H,8-9,11-12,14H2,1H3,(H,24,25,26).
What are the key properties of N-(4-methylsulfonylphenyl)-5-nitro-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxypyrimidin-4-amine?
N-(4-methylsulfonylphenyl)-5-nitro-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxypyrimidin-4-amine has a molecular weight of 484.54 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-5-nitro-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxypyrimidin-4-amine is sourced from PubChem (CID 11386161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).