3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)propyl]-1-methyl-1-(1-methylpyrrolidin-3-yl)urea

C20H25Cl2N5O — CID 118354008

IUPAC3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)propyl]-1-methyl-1-(1-methylpyrrolidin-3-yl)urea
SMILESCCC(NC(=O)N(C)C1CCN(C)C1)c1ccc(-c2cnccn2)c(Cl)c1Cl
InChIInChI=1S/C20H25Cl2N5O/c1-4-16(25-20(28)27(3)13-7-10-26(2)12-13)14-5-6-15(19(22)18(14)21)17-11-23-8-9-24-17/h5-6,8-9,11,13,16H,4,7,10,12H2,1-3H3,(H,25,28)
InChIKeyIGQBNQIJKGINEO-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.25
Rot. Bonds5

About 3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)propyl]-1-methyl-1-(1-methylpyrrolidin-3-yl)urea

3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)propyl]-1-methyl-1-(1-methylpyrrolidin-3-yl)urea (PubChem CID 118354008) has the molecular formula C20H25Cl2N5O and a molecular weight of 422.36 g/mol. Its IUPAC name is 3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)propyl]-1-methyl-1-(1-methylpyrrolidin-3-yl)urea.

Molecular Properties

Compound Name3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)propyl]-1-methyl-1-(1-methylpyrrolidin-3-yl)urea
PubChem CID118354008
Molecular FormulaC20H25Cl2N5O
Molecular Weight422.36 g/mol
Exact Mass421.14
IUPAC Name3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)propyl]-1-methyl-1-(1-methylpyrrolidin-3-yl)urea
SMILESCCC(NC(=O)N(C)C1CCN(C)C1)c1ccc(-c2cnccn2)c(Cl)c1Cl
InChIInChI=1S/C20H25Cl2N5O/c1-4-16(25-20(28)27(3)13-7-10-26(2)12-13)14-5-6-15(19(22)18(14)21)17-11-23-8-9-24-17/h5-6,8-9,11,13,16H,4,7,10,12H2,1-3H3,(H,25,28)
InChIKeyIGQBNQIJKGINEO-UHFFFAOYSA-N
XLogP4.25
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)propyl]-1-methyl-1-(1-methylpyrrolidin-3-yl)urea?
The IUPAC name of 3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)propyl]-1-methyl-1-(1-methylpyrrolidin-3-yl)urea (CID 118354008) is 3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)propyl]-1-methyl-1-(1-methylpyrrolidin-3-yl)urea.
What is the SMILES notation for 3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)propyl]-1-methyl-1-(1-methylpyrrolidin-3-yl)urea?
The canonical SMILES for 3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)propyl]-1-methyl-1-(1-methylpyrrolidin-3-yl)urea is CCC(NC(=O)N(C)C1CCN(C)C1)c1ccc(-c2cnccn2)c(Cl)c1Cl.
What is the InChIKey of 3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)propyl]-1-methyl-1-(1-methylpyrrolidin-3-yl)urea?
The InChIKey is IGQBNQIJKGINEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N5O/c1-4-16(25-20(28)27(3)13-7-10-26(2)12-13)14-5-6-15(19(22)18(14)21)17-11-23-8-9-24-17/h5-6,8-9,11,13,16H,4,7,10,12H2,1-3H3,(H,25,28).
What are the key properties of 3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)propyl]-1-methyl-1-(1-methylpyrrolidin-3-yl)urea?
3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)propyl]-1-methyl-1-(1-methylpyrrolidin-3-yl)urea has a molecular weight of 422.36 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dichloro-4-pyrazin-2-ylphenyl)propyl]-1-methyl-1-(1-methylpyrrolidin-3-yl)urea is sourced from PubChem (CID 118354008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).