1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea

C24H30N6O — CID 11339100

IUPAC1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea
SMILESCCCC(Nc1cncc(-c2ccc(NC(=O)NCC)c(CC)c2)n1)c1cccnc1
InChIInChI=1S/C24H30N6O/c1-4-8-20(19-9-7-12-25-14-19)28-23-16-26-15-22(29-23)18-10-11-21(17(5-2)13-18)30-24(31)27-6-3/h7,9-16,20H,4-6,8H2,1-3H3,(H,28,29)(H2,27,30,31)
InChIKeyWEJXXWDJCVXADG-UHFFFAOYSA-N
MW418.55 g/mol
LogP5.20
Rot. Bonds9

About 1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea

1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea (PubChem CID 11339100) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea
PubChem CID11339100
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea
SMILESCCCC(Nc1cncc(-c2ccc(NC(=O)NCC)c(CC)c2)n1)c1cccnc1
InChIInChI=1S/C24H30N6O/c1-4-8-20(19-9-7-12-25-14-19)28-23-16-26-15-22(29-23)18-10-11-21(17(5-2)13-18)30-24(31)27-6-3/h7,9-16,20H,4-6,8H2,1-3H3,(H,28,29)(H2,27,30,31)
InChIKeyWEJXXWDJCVXADG-UHFFFAOYSA-N
XLogP5.20
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.55
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea (CID 11339100) is 1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea is CCCC(Nc1cncc(-c2ccc(NC(=O)NCC)c(CC)c2)n1)c1cccnc1.
What is the InChIKey of 1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea?
The InChIKey is WEJXXWDJCVXADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-4-8-20(19-9-7-12-25-14-19)28-23-16-26-15-22(29-23)18-10-11-21(17(5-2)13-18)30-24(31)27-6-3/h7,9-16,20H,4-6,8H2,1-3H3,(H,28,29)(H2,27,30,31).
What are the key properties of 1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea?
1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea has a molecular weight of 418.55 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea is sourced from PubChem (CID 11339100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).