N-(4-methylsulfonylphenyl)-5-nitro-6-(4-phenylsulfanylpiperidin-1-yl)pyrimidin-4-amine

C22H23N5O4S2 — CID 58216551

IUPACN-(4-methylsulfonylphenyl)-5-nitro-6-(4-phenylsulfanylpiperidin-1-yl)pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc(N3CCC(Sc4ccccc4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H23N5O4S2/c1-33(30,31)19-9-7-16(8-10-19)25-21-20(27(28)29)22(24-15-23-21)26-13-11-18(12-14-26)32-17-5-3-2-4-6-17/h2-10,15,18H,11-14H2,1H3,(H,23,24,25)
InChIKeyOEBKLOOOUYPCEF-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.29
Rot. Bonds7

About N-(4-methylsulfonylphenyl)-5-nitro-6-(4-phenylsulfanylpiperidin-1-yl)pyrimidin-4-amine

N-(4-methylsulfonylphenyl)-5-nitro-6-(4-phenylsulfanylpiperidin-1-yl)pyrimidin-4-amine (PubChem CID 58216551) has the molecular formula C22H23N5O4S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-5-nitro-6-(4-phenylsulfanylpiperidin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-5-nitro-6-(4-phenylsulfanylpiperidin-1-yl)pyrimidin-4-amine
PubChem CID58216551
Molecular FormulaC22H23N5O4S2
Molecular Weight485.59 g/mol
Exact Mass485.12
IUPAC NameN-(4-methylsulfonylphenyl)-5-nitro-6-(4-phenylsulfanylpiperidin-1-yl)pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc(N3CCC(Sc4ccccc4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H23N5O4S2/c1-33(30,31)19-9-7-16(8-10-19)25-21-20(27(28)29)22(24-15-23-21)26-13-11-18(12-14-26)32-17-5-3-2-4-6-17/h2-10,15,18H,11-14H2,1H3,(H,23,24,25)
InChIKeyOEBKLOOOUYPCEF-UHFFFAOYSA-N
XLogP4.29
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-5-nitro-6-(4-phenylsulfanylpiperidin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(4-methylsulfonylphenyl)-5-nitro-6-(4-phenylsulfanylpiperidin-1-yl)pyrimidin-4-amine (CID 58216551) is N-(4-methylsulfonylphenyl)-5-nitro-6-(4-phenylsulfanylpiperidin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-5-nitro-6-(4-phenylsulfanylpiperidin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(4-methylsulfonylphenyl)-5-nitro-6-(4-phenylsulfanylpiperidin-1-yl)pyrimidin-4-amine is CS(=O)(=O)c1ccc(Nc2ncnc(N3CCC(Sc4ccccc4)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methylsulfonylphenyl)-5-nitro-6-(4-phenylsulfanylpiperidin-1-yl)pyrimidin-4-amine?
The InChIKey is OEBKLOOOUYPCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S2/c1-33(30,31)19-9-7-16(8-10-19)25-21-20(27(28)29)22(24-15-23-21)26-13-11-18(12-14-26)32-17-5-3-2-4-6-17/h2-10,15,18H,11-14H2,1H3,(H,23,24,25).
What are the key properties of N-(4-methylsulfonylphenyl)-5-nitro-6-(4-phenylsulfanylpiperidin-1-yl)pyrimidin-4-amine?
N-(4-methylsulfonylphenyl)-5-nitro-6-(4-phenylsulfanylpiperidin-1-yl)pyrimidin-4-amine has a molecular weight of 485.59 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-5-nitro-6-(4-phenylsulfanylpiperidin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 58216551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).