1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]urea

C19H20N6O3 — CID 11646596

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]urea
SMILESCc1cc(CNC(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C19H20N6O3/c1-13-8-15(24-18(23-13)25-7-6-20-11-25)10-22-19(26)21-5-4-14-2-3-16-17(9-14)28-12-27-16/h2-3,6-9,11H,4-5,10,12H2,1H3,(H2,21,22,26)
InChIKeySQYOWEOTRJJNTN-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.74
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]urea

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]urea (PubChem CID 11646596) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]urea
PubChem CID11646596
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]urea
SMILESCc1cc(CNC(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C19H20N6O3/c1-13-8-15(24-18(23-13)25-7-6-20-11-25)10-22-19(26)21-5-4-14-2-3-16-17(9-14)28-12-27-16/h2-3,6-9,11H,4-5,10,12H2,1H3,(H2,21,22,26)
InChIKeySQYOWEOTRJJNTN-UHFFFAOYSA-N
XLogP1.74
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]urea (CID 11646596) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]urea is Cc1cc(CNC(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]urea?
The InChIKey is SQYOWEOTRJJNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-13-8-15(24-18(23-13)25-7-6-20-11-25)10-22-19(26)21-5-4-14-2-3-16-17(9-14)28-12-27-16/h2-3,6-9,11H,4-5,10,12H2,1H3,(H2,21,22,26).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]urea?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]urea has a molecular weight of 380.41 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]urea is sourced from PubChem (CID 11646596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).