N,N,6-trimethyl-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine

C17H22N6O4S — CID 121032150

IUPACN,N,6-trimethyl-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine
SMILESCc1cc(N(C)C)nc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)n1
InChIInChI=1S/C17H22N6O4S/c1-13-11-16(20(2)3)19-17(18-13)21-7-9-22(10-8-21)28(26,27)15-6-4-5-14(12-15)23(24)25/h4-6,11-12H,7-10H2,1-3H3
InChIKeyFDLAUDGWGNRPTF-UHFFFAOYSA-N
MW406.47 g/mol
LogP1.27
Rot. Bonds5

About N,N,6-trimethyl-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine

N,N,6-trimethyl-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine (PubChem CID 121032150) has the molecular formula C17H22N6O4S and a molecular weight of 406.47 g/mol. Its IUPAC name is N,N,6-trimethyl-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN,N,6-trimethyl-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine
PubChem CID121032150
Molecular FormulaC17H22N6O4S
Molecular Weight406.47 g/mol
Exact Mass406.14
IUPAC NameN,N,6-trimethyl-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine
SMILESCc1cc(N(C)C)nc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)n1
InChIInChI=1S/C17H22N6O4S/c1-13-11-16(20(2)3)19-17(18-13)21-7-9-22(10-8-21)28(26,27)15-6-4-5-14(12-15)23(24)25/h4-6,11-12H,7-10H2,1-3H3
InChIKeyFDLAUDGWGNRPTF-UHFFFAOYSA-N
XLogP1.27
TPSA112.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 51.27
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N,N,6-trimethylpyrimidin-4-amine
CID 44894672
2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 46268032
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 26436307
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
N,N,6-trimethyl-2-(4-quinolin-8-ylsulfonylpiperazin-1-yl)pyrimidin-4-amine
CID 122332735
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072535
6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
CID 11375674
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
4-[4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
CID 122344661
1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 26451032

Frequently Asked Questions

What is the IUPAC name of N,N,6-trimethyl-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of N,N,6-trimethyl-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine (CID 121032150) is N,N,6-trimethyl-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N,N,6-trimethyl-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N,N,6-trimethyl-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine is Cc1cc(N(C)C)nc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)n1.
What is the InChIKey of N,N,6-trimethyl-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine?
The InChIKey is FDLAUDGWGNRPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O4S/c1-13-11-16(20(2)3)19-17(18-13)21-7-9-22(10-8-21)28(26,27)15-6-4-5-14(12-15)23(24)25/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of N,N,6-trimethyl-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine?
N,N,6-trimethyl-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine has a molecular weight of 406.47 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,6-trimethyl-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 121032150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).