1-[2-(2,1,3-benzothiadiazol-5-ylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea

C26H16Cl2N8OS — CID 15948874

About 1-[2-(2,1,3-benzothiadiazol-5-ylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea

1-[2-(2,1,3-benzothiadiazol-5-ylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea (PubChem CID 15948874) has the molecular formula C26H16Cl2N8OS and a molecular weight of 559.44 g/mol. Its IUPAC name is 1-[2-(2,1,3-benzothiadiazol-5-ylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[2-(2,1,3-benzothiadiazol-5-ylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea
• PubChem CID: 15948874
• Molecular Formula: C26H16Cl2N8OS
• Molecular Weight: 559.44 g/mol
• Exact Mass: 558.05
• IUPAC Name: 1-[2-(2,1,3-benzothiadiazol-5-ylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea
• SMILES: O=C(Nc1ccccc1)Nc1nc2nc(Nc3ccc4nsnc4c3)ncc2cc1-c1c(Cl)cccc1Cl
• InChI: InChI=1S/C26H16Cl2N8OS/c27-18-7-4-8-19(28)22(18)17-11-14-13-29-25(30-16-9-10-20-21(12-16)36-38-35-20)33-23(14)32-24(17)34-26(37)31-15-5-2-1-3-6-15/h1-13H,(H3,29,30,31,32,33,34,37)
• InChIKey: CMEVRKLTBFIHJZ-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 117.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.44
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,1,3-benzothiadiazol-5-ylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea?

The IUPAC name of 1-[2-(2,1,3-benzothiadiazol-5-ylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea (CID 15948874) is 1-[2-(2,1,3-benzothiadiazol-5-ylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea.

What is the SMILES notation for 1-[2-(2,1,3-benzothiadiazol-5-ylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea?

The canonical SMILES for 1-[2-(2,1,3-benzothiadiazol-5-ylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1nc2nc(Nc3ccc4nsnc4c3)ncc2cc1-c1c(Cl)cccc1Cl.

What is the InChIKey of 1-[2-(2,1,3-benzothiadiazol-5-ylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea?

The InChIKey is CMEVRKLTBFIHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2N8OS/c27-18-7-4-8-19(28)22(18)17-11-14-13-29-25(30-16-9-10-20-21(12-16)36-38-35-20)33-23(14)32-24(17)34-26(37)31-15-5-2-1-3-6-15/h1-13H,(H3,29,30,31,32,33,34,37).

What are the key properties of 1-[2-(2,1,3-benzothiadiazol-5-ylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea?

1-[2-(2,1,3-benzothiadiazol-5-ylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea has a molecular weight of 559.44 g/mol, XLogP of 7.39, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,1,3-benzothiadiazol-5-ylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea is sourced from PubChem (CID 15948874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).