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

C21H23N7O4S — CID 122350552

IUPAC2-methyl-N-(4-methyl-2-pyridinyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine
SMILESCc1ccnc(Nc2cc(N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc(C)n2)c1
InChIInChI=1S/C21H23N7O4S/c1-15-7-8-22-19(13-15)25-20-14-21(24-16(2)23-20)26-9-11-27(12-10-26)33(31,32)18-5-3-17(4-6-18)28(29)30/h3-8,13-14H,9-12H2,1-2H3,(H,22,23,24,25)
InChIKeyRGIBXDRSASSGDC-UHFFFAOYSA-N
MW469.53 g/mol
LogP2.65
Rot. Bonds6

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

2-methyl-N-(4-methyl-2-pyridinyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine (PubChem CID 122350552) has the molecular formula C21H23N7O4S and a molecular weight of 469.53 g/mol. Its IUPAC name is 2-methyl-N-(4-methyl-2-pyridinyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-(4-methyl-2-pyridinyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine
PubChem CID122350552
Molecular FormulaC21H23N7O4S
Molecular Weight469.53 g/mol
Exact Mass469.15
IUPAC Name2-methyl-N-(4-methyl-2-pyridinyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine
SMILESCc1ccnc(Nc2cc(N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc(C)n2)c1
InChIInChI=1S/C21H23N7O4S/c1-15-7-8-22-19(13-15)25-20-14-21(24-16(2)23-20)26-9-11-27(12-10-26)33(31,32)18-5-3-17(4-6-18)28(29)30/h3-8,13-14H,9-12H2,1-2H3,(H,22,23,24,25)
InChIKeyRGIBXDRSASSGDC-UHFFFAOYSA-N
XLogP2.65
TPSA134.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 52.65
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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Related Compounds

2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 46268139
(3,5-dinitrophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350545
4-[2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]morpholine
CID 46268045
6-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine
CID 122349411
2-methyl-N-(4-methyl-2-pyridinyl)-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidin-4-amine
CID 122350505
6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine
CID 122350473
1-[4-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 122350100
2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 46268032
N-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine
CID 122351275
6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-N-pyridin-2-ylpyrimidin-4-amine
CID 122349853
cyclopropyl-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350203
6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine
CID 122348991

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-methyl-2-pyridinyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-(4-methyl-2-pyridinyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine (CID 122350552) is 2-methyl-N-(4-methyl-2-pyridinyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-(4-methyl-2-pyridinyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-(4-methyl-2-pyridinyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine is Cc1ccnc(Nc2cc(N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc(C)n2)c1.
What is the InChIKey of 2-methyl-N-(4-methyl-2-pyridinyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine?
The InChIKey is RGIBXDRSASSGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O4S/c1-15-7-8-22-19(13-15)25-20-14-21(24-16(2)23-20)26-9-11-27(12-10-26)33(31,32)18-5-3-17(4-6-18)28(29)30/h3-8,13-14H,9-12H2,1-2H3,(H,22,23,24,25).
What are the key properties of 2-methyl-N-(4-methyl-2-pyridinyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine?
2-methyl-N-(4-methyl-2-pyridinyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine has a molecular weight of 469.53 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-methyl-2-pyridinyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 122350552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).