3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide

C27H29N5O3S — CID 163247259

About 3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide

3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide (PubChem CID 163247259) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
• PubChem CID: 163247259
• Molecular Formula: C27H29N5O3S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.20
• IUPAC Name: 3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
• SMILES: CC(C)c1ccccc1-c1cc(Oc2cccc(N(C)C)c2)nc(NS(=O)(=O)c2cccc(N)c2)n1
• InChI: InChI=1S/C27H29N5O3S/c1-18(2)23-13-5-6-14-24(23)25-17-26(35-21-11-8-10-20(16-21)32(3)4)30-27(29-25)31-36(33,34)22-12-7-9-19(28)15-22/h5-18H,28H2,1-4H3,(H,29,30,31)
• InChIKey: KJEVHPLDEOACPD-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?

The IUPAC name of 3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide (CID 163247259) is 3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide.

What is the SMILES notation for 3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?

The canonical SMILES for 3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide is CC(C)c1ccccc1-c1cc(Oc2cccc(N(C)C)c2)nc(NS(=O)(=O)c2cccc(N)c2)n1.

What is the InChIKey of 3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?

The InChIKey is KJEVHPLDEOACPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-18(2)23-13-5-6-14-24(23)25-17-26(35-21-11-8-10-20(16-21)32(3)4)30-27(29-25)31-36(33,34)22-12-7-9-19(28)15-22/h5-18H,28H2,1-4H3,(H,29,30,31).

What are the key properties of 3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?

3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 503.63 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 163247259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).