1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-propan-2-ylurea

C21H23N5O2S — CID 118715095

IUPAC1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-propan-2-ylurea
SMILESCCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NC(C)C
InChIInChI=1S/C21H23N5O2S/c1-4-16-17(8-7-11-22-16)28-18-12-15(29-19-9-5-6-10-23-19)13-24-20(18)26-21(27)25-14(2)3/h5-14H,4H2,1-3H3,(H2,24,25,26,27)
InChIKeyMWUIYNSZLGEBQR-UHFFFAOYSA-N
MW409.52 g/mol
LogP4.91
Rot. Bonds7

About 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-propan-2-ylurea

1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-propan-2-ylurea (PubChem CID 118715095) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-propan-2-ylurea
PubChem CID118715095
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-propan-2-ylurea
SMILESCCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NC(C)C
InChIInChI=1S/C21H23N5O2S/c1-4-16-17(8-7-11-22-16)28-18-12-15(29-19-9-5-6-10-23-19)13-24-20(18)26-21(27)25-14(2)3/h5-14H,4H2,1-3H3,(H2,24,25,26,27)
InChIKeyMWUIYNSZLGEBQR-UHFFFAOYSA-N
XLogP4.91
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-propan-2-ylurea (CID 118715095) is 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-propan-2-ylurea is CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NC(C)C.
What is the InChIKey of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-propan-2-ylurea?
The InChIKey is MWUIYNSZLGEBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-4-16-17(8-7-11-22-16)28-18-12-15(29-19-9-5-6-10-23-19)13-24-20(18)26-21(27)25-14(2)3/h5-14H,4H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-propan-2-ylurea?
1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-propan-2-ylurea has a molecular weight of 409.52 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-propan-2-ylurea is sourced from PubChem (CID 118715095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).