1-methyl-3-[3-[(2-methyl-3-pyridinyl)oxy]-5-(oxan-4-ylsulfanyl)-2-pyridinyl]urea

C18H22N4O3S — CID 118715126

IUPAC1-methyl-3-[3-[(2-methyl-3-pyridinyl)oxy]-5-(oxan-4-ylsulfanyl)-2-pyridinyl]urea
SMILESCNC(=O)Nc1ncc(SC2CCOCC2)cc1Oc1cccnc1C
InChIInChI=1S/C18H22N4O3S/c1-12-15(4-3-7-20-12)25-16-10-14(26-13-5-8-24-9-6-13)11-21-17(16)22-18(23)19-2/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H2,19,21,22,23)
InChIKeyJALZBSKFWWSHNK-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.60
Rot. Bonds5

About 1-methyl-3-[3-[(2-methyl-3-pyridinyl)oxy]-5-(oxan-4-ylsulfanyl)-2-pyridinyl]urea

1-methyl-3-[3-[(2-methyl-3-pyridinyl)oxy]-5-(oxan-4-ylsulfanyl)-2-pyridinyl]urea (PubChem CID 118715126) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-methyl-3-[3-[(2-methyl-3-pyridinyl)oxy]-5-(oxan-4-ylsulfanyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-methyl-3-[3-[(2-methyl-3-pyridinyl)oxy]-5-(oxan-4-ylsulfanyl)-2-pyridinyl]urea
PubChem CID118715126
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name1-methyl-3-[3-[(2-methyl-3-pyridinyl)oxy]-5-(oxan-4-ylsulfanyl)-2-pyridinyl]urea
SMILESCNC(=O)Nc1ncc(SC2CCOCC2)cc1Oc1cccnc1C
InChIInChI=1S/C18H22N4O3S/c1-12-15(4-3-7-20-12)25-16-10-14(26-13-5-8-24-9-6-13)11-21-17(16)22-18(23)19-2/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H2,19,21,22,23)
InChIKeyJALZBSKFWWSHNK-UHFFFAOYSA-N
XLogP3.60
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[(2-methyl-3-pyridinyl)oxy]-5-(oxan-4-ylsulfanyl)-2-pyridinyl]urea?
The IUPAC name of 1-methyl-3-[3-[(2-methyl-3-pyridinyl)oxy]-5-(oxan-4-ylsulfanyl)-2-pyridinyl]urea (CID 118715126) is 1-methyl-3-[3-[(2-methyl-3-pyridinyl)oxy]-5-(oxan-4-ylsulfanyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-methyl-3-[3-[(2-methyl-3-pyridinyl)oxy]-5-(oxan-4-ylsulfanyl)-2-pyridinyl]urea?
The canonical SMILES for 1-methyl-3-[3-[(2-methyl-3-pyridinyl)oxy]-5-(oxan-4-ylsulfanyl)-2-pyridinyl]urea is CNC(=O)Nc1ncc(SC2CCOCC2)cc1Oc1cccnc1C.
What is the InChIKey of 1-methyl-3-[3-[(2-methyl-3-pyridinyl)oxy]-5-(oxan-4-ylsulfanyl)-2-pyridinyl]urea?
The InChIKey is JALZBSKFWWSHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-12-15(4-3-7-20-12)25-16-10-14(26-13-5-8-24-9-6-13)11-21-17(16)22-18(23)19-2/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H2,19,21,22,23).
What are the key properties of 1-methyl-3-[3-[(2-methyl-3-pyridinyl)oxy]-5-(oxan-4-ylsulfanyl)-2-pyridinyl]urea?
1-methyl-3-[3-[(2-methyl-3-pyridinyl)oxy]-5-(oxan-4-ylsulfanyl)-2-pyridinyl]urea has a molecular weight of 374.47 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[(2-methyl-3-pyridinyl)oxy]-5-(oxan-4-ylsulfanyl)-2-pyridinyl]urea is sourced from PubChem (CID 118715126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).