1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea

C19H23N5O3 — CID 122317727

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea (PubChem CID 122317727) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
• PubChem CID: 122317727
• Molecular Formula: C19H23N5O3
• Molecular Weight: 369.43 g/mol
• Exact Mass: 369.18
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
• SMILES: Cc1cc(N2CCCC2)nc(CNC(=O)Nc2ccc3c(c2)OCCO3)n1
• InChI: InChI=1S/C19H23N5O3/c1-13-10-18(24-6-2-3-7-24)23-17(21-13)12-20-19(25)22-14-4-5-15-16(11-14)27-9-8-26-15/h4-5,10-11H,2-3,6-9,12H2,1H3,(H2,20,22,25)
• InChIKey: ZUFNEOBYVSKCRD-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.43
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea (CID 122317727) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea is Cc1cc(N2CCCC2)nc(CNC(=O)Nc2ccc3c(c2)OCCO3)n1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea?

The InChIKey is ZUFNEOBYVSKCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-13-10-18(24-6-2-3-7-24)23-17(21-13)12-20-19(25)22-14-4-5-15-16(11-14)27-9-8-26-15/h4-5,10-11H,2-3,6-9,12H2,1H3,(H2,20,22,25).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea has a molecular weight of 369.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea is sourced from PubChem (CID 122317727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).