1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1H-imidazol-5-yl)phenyl]urea

C22H21N5O3 — CID 18950807

About 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1H-imidazol-5-yl)phenyl]urea

1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1H-imidazol-5-yl)phenyl]urea (PubChem CID 18950807) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1H-imidazol-5-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1H-imidazol-5-yl)phenyl]urea
• PubChem CID: 18950807
• Molecular Formula: C22H21N5O3
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.16
• IUPAC Name: 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1H-imidazol-5-yl)phenyl]urea
• SMILES: CC1(C)Oc2ccc(C#N)cc2C(NC(=O)Nc2cccc(-c3cnc[nH]3)c2)C1O
• InChI: InChI=1S/C22H21N5O3/c1-22(2)20(28)19(16-8-13(10-23)6-7-18(16)30-22)27-21(29)26-15-5-3-4-14(9-15)17-11-24-12-25-17/h3-9,11-12,19-20,28H,1-2H3,(H,24,25)(H2,26,27,29)
• InChIKey: CLLOPMWURNUSDW-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 123.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1H-imidazol-5-yl)phenyl]urea?

The IUPAC name of 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1H-imidazol-5-yl)phenyl]urea (CID 18950807) is 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1H-imidazol-5-yl)phenyl]urea.

What is the SMILES notation for 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1H-imidazol-5-yl)phenyl]urea?

The canonical SMILES for 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1H-imidazol-5-yl)phenyl]urea is CC1(C)Oc2ccc(C#N)cc2C(NC(=O)Nc2cccc(-c3cnc[nH]3)c2)C1O.

What is the InChIKey of 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1H-imidazol-5-yl)phenyl]urea?

The InChIKey is CLLOPMWURNUSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-22(2)20(28)19(16-8-13(10-23)6-7-18(16)30-22)27-21(29)26-15-5-3-4-14(9-15)17-11-24-12-25-17/h3-9,11-12,19-20,28H,1-2H3,(H,24,25)(H2,26,27,29).

What are the key properties of 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1H-imidazol-5-yl)phenyl]urea?

1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1H-imidazol-5-yl)phenyl]urea has a molecular weight of 403.44 g/mol, XLogP of 3.34, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1H-imidazol-5-yl)phenyl]urea is sourced from PubChem (CID 18950807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).