1-[4-[(5-methoxy-3-pyridinyl)oxy]-5-[(3R)-oxan-3-yl]-2-pyridinyl]-3-methylurea

C18H22N4O4 — CID 71603520

IUPAC1-[4-[(5-methoxy-3-pyridinyl)oxy]-5-[(3R)-oxan-3-yl]-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(Oc2cncc(OC)c2)c([C@H]2CCCOC2)cn1
InChIInChI=1S/C18H22N4O4/c1-19-18(23)22-17-7-16(26-14-6-13(24-2)8-20-9-14)15(10-21-17)12-4-3-5-25-11-12/h6-10,12H,3-5,11H2,1-2H3,(H2,19,21,22,23)/t12-/m0/s1
InChIKeyAPSOPISMEDAYTH-LBPRGKRZSA-N
MW358.40 g/mol
LogP2.92
Rot. Bonds5

About 1-[4-[(5-methoxy-3-pyridinyl)oxy]-5-[(3R)-oxan-3-yl]-2-pyridinyl]-3-methylurea

1-[4-[(5-methoxy-3-pyridinyl)oxy]-5-[(3R)-oxan-3-yl]-2-pyridinyl]-3-methylurea (PubChem CID 71603520) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[4-[(5-methoxy-3-pyridinyl)oxy]-5-[(3R)-oxan-3-yl]-2-pyridinyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[(5-methoxy-3-pyridinyl)oxy]-5-[(3R)-oxan-3-yl]-2-pyridinyl]-3-methylurea
PubChem CID71603520
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name1-[4-[(5-methoxy-3-pyridinyl)oxy]-5-[(3R)-oxan-3-yl]-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(Oc2cncc(OC)c2)c([C@H]2CCCOC2)cn1
InChIInChI=1S/C18H22N4O4/c1-19-18(23)22-17-7-16(26-14-6-13(24-2)8-20-9-14)15(10-21-17)12-4-3-5-25-11-12/h6-10,12H,3-5,11H2,1-2H3,(H2,19,21,22,23)/t12-/m0/s1
InChIKeyAPSOPISMEDAYTH-LBPRGKRZSA-N
XLogP2.92
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-methoxy-3-pyridinyl)oxy]-5-[(3R)-oxan-3-yl]-2-pyridinyl]-3-methylurea?
The IUPAC name of 1-[4-[(5-methoxy-3-pyridinyl)oxy]-5-[(3R)-oxan-3-yl]-2-pyridinyl]-3-methylurea (CID 71603520) is 1-[4-[(5-methoxy-3-pyridinyl)oxy]-5-[(3R)-oxan-3-yl]-2-pyridinyl]-3-methylurea.
What is the SMILES notation for 1-[4-[(5-methoxy-3-pyridinyl)oxy]-5-[(3R)-oxan-3-yl]-2-pyridinyl]-3-methylurea?
The canonical SMILES for 1-[4-[(5-methoxy-3-pyridinyl)oxy]-5-[(3R)-oxan-3-yl]-2-pyridinyl]-3-methylurea is CNC(=O)Nc1cc(Oc2cncc(OC)c2)c([C@H]2CCCOC2)cn1.
What is the InChIKey of 1-[4-[(5-methoxy-3-pyridinyl)oxy]-5-[(3R)-oxan-3-yl]-2-pyridinyl]-3-methylurea?
The InChIKey is APSOPISMEDAYTH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-19-18(23)22-17-7-16(26-14-6-13(24-2)8-20-9-14)15(10-21-17)12-4-3-5-25-11-12/h6-10,12H,3-5,11H2,1-2H3,(H2,19,21,22,23)/t12-/m0/s1.
What are the key properties of 1-[4-[(5-methoxy-3-pyridinyl)oxy]-5-[(3R)-oxan-3-yl]-2-pyridinyl]-3-methylurea?
1-[4-[(5-methoxy-3-pyridinyl)oxy]-5-[(3R)-oxan-3-yl]-2-pyridinyl]-3-methylurea has a molecular weight of 358.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-methoxy-3-pyridinyl)oxy]-5-[(3R)-oxan-3-yl]-2-pyridinyl]-3-methylurea is sourced from PubChem (CID 71603520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).