1-ethyl-3-[4-[4-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenyl]urea

C19H22N4O2 — CID 155517424

IUPAC1-ethyl-3-[4-[4-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nccc([C@]34CCOC[C@H]3C4)n2)cc1
InChIInChI=1S/C19H22N4O2/c1-2-20-18(24)22-15-5-3-13(4-6-15)17-21-9-7-16(23-17)19-8-10-25-12-14(19)11-19/h3-7,9,14H,2,8,10-12H2,1H3,(H2,20,22,24)/t14-,19+/m1/s1
InChIKeyKJYGQABPFHCAMC-KUHUBIRLSA-N
MW338.41 g/mol
LogP2.96
Rot. Bonds4

About 1-ethyl-3-[4-[4-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[4-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenyl]urea (PubChem CID 155517424) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[4-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenyl]urea
PubChem CID155517424
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name1-ethyl-3-[4-[4-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nccc([C@]34CCOC[C@H]3C4)n2)cc1
InChIInChI=1S/C19H22N4O2/c1-2-20-18(24)22-15-5-3-13(4-6-15)17-21-9-7-16(23-17)19-8-10-25-12-14(19)11-19/h3-7,9,14H,2,8,10-12H2,1H3,(H2,20,22,24)/t14-,19+/m1/s1
InChIKeyKJYGQABPFHCAMC-KUHUBIRLSA-N
XLogP2.96
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[4-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenyl]urea (CID 155517424) is 1-ethyl-3-[4-[4-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[4-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[4-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nccc([C@]34CCOC[C@H]3C4)n2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[4-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenyl]urea?
The InChIKey is KJYGQABPFHCAMC-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-2-20-18(24)22-15-5-3-13(4-6-15)17-21-9-7-16(23-17)19-8-10-25-12-14(19)11-19/h3-7,9,14H,2,8,10-12H2,1H3,(H2,20,22,24)/t14-,19+/m1/s1.
What are the key properties of 1-ethyl-3-[4-[4-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[4-[4-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenyl]urea has a molecular weight of 338.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[4-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 155517424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).