N-[3-[[2-amino-6-(2-methylphenyl)pyrimidin-4-yl]amino]propyl]-4-methylsulfonylbenzenesulfonamide

C21H25N5O4S2 — CID 118636875

IUPACN-[3-[[2-amino-6-(2-methylphenyl)pyrimidin-4-yl]amino]propyl]-4-methylsulfonylbenzenesulfonamide
SMILESCc1ccccc1-c1cc(NCCCNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)nc(N)n1
InChIInChI=1S/C21H25N5O4S2/c1-15-6-3-4-7-18(15)19-14-20(26-21(22)25-19)23-12-5-13-24-32(29,30)17-10-8-16(9-11-17)31(2,27)28/h3-4,6-11,14,24H,5,12-13H2,1-2H3,(H3,22,23,25,26)
InChIKeyXXDRDHHJTFCCIH-UHFFFAOYSA-N
MW475.60 g/mol
LogP2.22
Rot. Bonds9

About N-[3-[[2-amino-6-(2-methylphenyl)pyrimidin-4-yl]amino]propyl]-4-methylsulfonylbenzenesulfonamide

N-[3-[[2-amino-6-(2-methylphenyl)pyrimidin-4-yl]amino]propyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 118636875) has the molecular formula C21H25N5O4S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is N-[3-[[2-amino-6-(2-methylphenyl)pyrimidin-4-yl]amino]propyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[2-amino-6-(2-methylphenyl)pyrimidin-4-yl]amino]propyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID118636875
Molecular FormulaC21H25N5O4S2
Molecular Weight475.60 g/mol
Exact Mass475.13
IUPAC NameN-[3-[[2-amino-6-(2-methylphenyl)pyrimidin-4-yl]amino]propyl]-4-methylsulfonylbenzenesulfonamide
SMILESCc1ccccc1-c1cc(NCCCNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)nc(N)n1
InChIInChI=1S/C21H25N5O4S2/c1-15-6-3-4-7-18(15)19-14-20(26-21(22)25-19)23-12-5-13-24-32(29,30)17-10-8-16(9-11-17)31(2,27)28/h3-4,6-11,14,24H,5,12-13H2,1-2H3,(H3,22,23,25,26)
InChIKeyXXDRDHHJTFCCIH-UHFFFAOYSA-N
XLogP2.22
TPSA144.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-amino-6-(2-methylphenyl)pyrimidin-4-yl]amino]propyl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[3-[[2-amino-6-(2-methylphenyl)pyrimidin-4-yl]amino]propyl]-4-methylsulfonylbenzenesulfonamide (CID 118636875) is N-[3-[[2-amino-6-(2-methylphenyl)pyrimidin-4-yl]amino]propyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[3-[[2-amino-6-(2-methylphenyl)pyrimidin-4-yl]amino]propyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[3-[[2-amino-6-(2-methylphenyl)pyrimidin-4-yl]amino]propyl]-4-methylsulfonylbenzenesulfonamide is Cc1ccccc1-c1cc(NCCCNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)nc(N)n1.
What is the InChIKey of N-[3-[[2-amino-6-(2-methylphenyl)pyrimidin-4-yl]amino]propyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is XXDRDHHJTFCCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S2/c1-15-6-3-4-7-18(15)19-14-20(26-21(22)25-19)23-12-5-13-24-32(29,30)17-10-8-16(9-11-17)31(2,27)28/h3-4,6-11,14,24H,5,12-13H2,1-2H3,(H3,22,23,25,26).
What are the key properties of N-[3-[[2-amino-6-(2-methylphenyl)pyrimidin-4-yl]amino]propyl]-4-methylsulfonylbenzenesulfonamide?
N-[3-[[2-amino-6-(2-methylphenyl)pyrimidin-4-yl]amino]propyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 475.60 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-amino-6-(2-methylphenyl)pyrimidin-4-yl]amino]propyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 118636875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).