N-methyl-3-[[6-(3-propan-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide

C20H23N5O2S — CID 67346310

IUPACN-methyl-3-[[6-(3-propan-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(C(C)C)c3)ncn2)c1
InChIInChI=1S/C20H23N5O2S/c1-14(2)15-6-4-7-16(10-15)24-19-12-20(23-13-22-19)25-17-8-5-9-18(11-17)28(26,27)21-3/h4-14,21H,1-3H3,(H2,22,23,24,25)
InChIKeyYZKRTLLFUBQEHG-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.00
Rot. Bonds7

About N-methyl-3-[[6-(3-propan-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide

N-methyl-3-[[6-(3-propan-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 67346310) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-methyl-3-[[6-(3-propan-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[[6-(3-propan-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID67346310
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC NameN-methyl-3-[[6-(3-propan-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(C(C)C)c3)ncn2)c1
InChIInChI=1S/C20H23N5O2S/c1-14(2)15-6-4-7-16(10-15)24-19-12-20(23-13-22-19)25-17-8-5-9-18(11-17)28(26,27)21-3/h4-14,21H,1-3H3,(H2,22,23,24,25)
InChIKeyYZKRTLLFUBQEHG-UHFFFAOYSA-N
XLogP4.00
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[6-(3-propan-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-[[6-(3-propan-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide (CID 67346310) is N-methyl-3-[[6-(3-propan-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[[6-(3-propan-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[[6-(3-propan-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(C(C)C)c3)ncn2)c1.
What is the InChIKey of N-methyl-3-[[6-(3-propan-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is YZKRTLLFUBQEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-14(2)15-6-4-7-16(10-15)24-19-12-20(23-13-22-19)25-17-8-5-9-18(11-17)28(26,27)21-3/h4-14,21H,1-3H3,(H2,22,23,24,25).
What are the key properties of N-methyl-3-[[6-(3-propan-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
N-methyl-3-[[6-(3-propan-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 397.50 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[6-(3-propan-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67346310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).