1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea

C18H23N5O2 — CID 53380858

IUPAC1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nccc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C18H23N5O2/c1-3-19-18(24)21-15-6-4-14(5-7-15)17-20-9-8-16(22-17)23-10-11-25-12-13(23)2/h4-9,13H,3,10-12H2,1-2H3,(H2,19,21,24)/t13-/m0/s1
InChIKeyDEJDYNKIJWOSHA-ZDUSSCGKSA-N
MW341.42 g/mol
LogP2.51
Rot. Bonds4

About 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea (PubChem CID 53380858) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
PubChem CID53380858
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nccc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C18H23N5O2/c1-3-19-18(24)21-15-6-4-14(5-7-15)17-20-9-8-16(22-17)23-10-11-25-12-13(23)2/h4-9,13H,3,10-12H2,1-2H3,(H2,19,21,24)/t13-/m0/s1
InChIKeyDEJDYNKIJWOSHA-ZDUSSCGKSA-N
XLogP2.51
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea (CID 53380858) is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nccc(N3CCOC[C@@H]3C)n2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?
The InChIKey is DEJDYNKIJWOSHA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-3-19-18(24)21-15-6-4-14(5-7-15)17-20-9-8-16(22-17)23-10-11-25-12-13(23)2/h4-9,13H,3,10-12H2,1-2H3,(H2,19,21,24)/t13-/m0/s1.
What are the key properties of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea has a molecular weight of 341.42 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 53380858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).