1-ethyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea

C23H22N6O2 — CID 46890315

IUPAC1-ethyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea
SMILESCCNC(=O)Nc1ccc(Oc2ncccc2-c2ccnc(NC)n2)c2ccccc12
InChIInChI=1S/C23H22N6O2/c1-3-25-23(30)29-18-10-11-20(16-8-5-4-7-15(16)18)31-21-17(9-6-13-26-21)19-12-14-27-22(24-2)28-19/h4-14H,3H2,1-2H3,(H,24,27,28)(H2,25,29,30)
InChIKeyRETUSTLIJKZUGV-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.67
Rot. Bonds6

About 1-ethyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea

1-ethyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 46890315) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-ethyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea
PubChem CID46890315
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name1-ethyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea
SMILESCCNC(=O)Nc1ccc(Oc2ncccc2-c2ccnc(NC)n2)c2ccccc12
InChIInChI=1S/C23H22N6O2/c1-3-25-23(30)29-18-10-11-20(16-8-5-4-7-15(16)18)31-21-17(9-6-13-26-21)19-12-14-27-22(24-2)28-19/h4-14H,3H2,1-2H3,(H,24,27,28)(H2,25,29,30)
InChIKeyRETUSTLIJKZUGV-UHFFFAOYSA-N
XLogP4.67
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea?
The IUPAC name of 1-ethyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea (CID 46890315) is 1-ethyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea is CCNC(=O)Nc1ccc(Oc2ncccc2-c2ccnc(NC)n2)c2ccccc12.
What is the InChIKey of 1-ethyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea?
The InChIKey is RETUSTLIJKZUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-3-25-23(30)29-18-10-11-20(16-8-5-4-7-15(16)18)31-21-17(9-6-13-26-21)19-12-14-27-22(24-2)28-19/h4-14H,3H2,1-2H3,(H,24,27,28)(H2,25,29,30).
What are the key properties of 1-ethyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea?
1-ethyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 414.47 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 46890315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).