N-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine

C17H22N6O4S — CID 122351275

IUPACN-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine
SMILESCCNc1nc(C)cc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C17H22N6O4S/c1-3-18-17-19-13(2)12-16(20-17)21-8-10-22(11-9-21)28(26,27)15-6-4-14(5-7-15)23(24)25/h4-7,12H,3,8-11H2,1-2H3,(H,18,19,20)
InChIKeyLEMWJWDCIUNDFN-UHFFFAOYSA-N
MW406.47 g/mol
LogP1.64
Rot. Bonds6

About N-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine

N-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine (PubChem CID 122351275) has the molecular formula C17H22N6O4S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine
PubChem CID122351275
Molecular FormulaC17H22N6O4S
Molecular Weight406.47 g/mol
Exact Mass406.14
IUPAC NameN-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine
SMILESCCNc1nc(C)cc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C17H22N6O4S/c1-3-18-17-19-13(2)12-16(20-17)21-8-10-22(11-9-21)28(26,27)15-6-4-14(5-7-15)23(24)25/h4-7,12H,3,8-11H2,1-2H3,(H,18,19,20)
InChIKeyLEMWJWDCIUNDFN-UHFFFAOYSA-N
XLogP1.64
TPSA121.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
CID 53047736
N-ethyl-4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-amine
CID 122351272
N-ethyl-4-methyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-amine
CID 53047728
N-ethyl-4-methyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)pyrimidin-2-amine
CID 56699594
4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
CID 53047734
4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
CID 122351198
2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 46268139
N-ethyl-4-methyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-amine
CID 50947737
4-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
CID 122351238
4-[2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]morpholine
CID 46268045
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
CID 56919709
4-[4-(5-tert-butyl-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
CID 53047786

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine?
The IUPAC name of N-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine (CID 122351275) is N-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for N-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine?
The canonical SMILES for N-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine is CCNc1nc(C)cc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1.
What is the InChIKey of N-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine?
The InChIKey is LEMWJWDCIUNDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O4S/c1-3-18-17-19-13(2)12-16(20-17)21-8-10-22(11-9-21)28(26,27)15-6-4-14(5-7-15)23(24)25/h4-7,12H,3,8-11H2,1-2H3,(H,18,19,20).
What are the key properties of N-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine?
N-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine has a molecular weight of 406.47 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 122351275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).