1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(oxan-4-ylmethyl)-2-pyridinyl]-3-methylurea

C20H26N4O3 — CID 118722867

IUPAC1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(oxan-4-ylmethyl)-2-pyridinyl]-3-methylurea
SMILESCCc1ncccc1Oc1cc(CC2CCOCC2)cnc1NC(=O)NC
InChIInChI=1S/C20H26N4O3/c1-3-16-17(5-4-8-22-16)27-18-12-15(11-14-6-9-26-10-7-14)13-23-19(18)24-20(25)21-2/h4-5,8,12-14H,3,6-7,9-11H2,1-2H3,(H2,21,23,24,25)
InChIKeyQTWXFBQCCJRZJD-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.55
Rot. Bonds6

About 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(oxan-4-ylmethyl)-2-pyridinyl]-3-methylurea

1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(oxan-4-ylmethyl)-2-pyridinyl]-3-methylurea (PubChem CID 118722867) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(oxan-4-ylmethyl)-2-pyridinyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(oxan-4-ylmethyl)-2-pyridinyl]-3-methylurea
PubChem CID118722867
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(oxan-4-ylmethyl)-2-pyridinyl]-3-methylurea
SMILESCCc1ncccc1Oc1cc(CC2CCOCC2)cnc1NC(=O)NC
InChIInChI=1S/C20H26N4O3/c1-3-16-17(5-4-8-22-16)27-18-12-15(11-14-6-9-26-10-7-14)13-23-19(18)24-20(25)21-2/h4-5,8,12-14H,3,6-7,9-11H2,1-2H3,(H2,21,23,24,25)
InChIKeyQTWXFBQCCJRZJD-UHFFFAOYSA-N
XLogP3.55
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(oxan-4-ylmethyl)-2-pyridinyl]-3-methylurea?
The IUPAC name of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(oxan-4-ylmethyl)-2-pyridinyl]-3-methylurea (CID 118722867) is 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(oxan-4-ylmethyl)-2-pyridinyl]-3-methylurea.
What is the SMILES notation for 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(oxan-4-ylmethyl)-2-pyridinyl]-3-methylurea?
The canonical SMILES for 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(oxan-4-ylmethyl)-2-pyridinyl]-3-methylurea is CCc1ncccc1Oc1cc(CC2CCOCC2)cnc1NC(=O)NC.
What is the InChIKey of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(oxan-4-ylmethyl)-2-pyridinyl]-3-methylurea?
The InChIKey is QTWXFBQCCJRZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-3-16-17(5-4-8-22-16)27-18-12-15(11-14-6-9-26-10-7-14)13-23-19(18)24-20(25)21-2/h4-5,8,12-14H,3,6-7,9-11H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(oxan-4-ylmethyl)-2-pyridinyl]-3-methylurea?
1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(oxan-4-ylmethyl)-2-pyridinyl]-3-methylurea has a molecular weight of 370.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(oxan-4-ylmethyl)-2-pyridinyl]-3-methylurea is sourced from PubChem (CID 118722867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).