1-(2-bromo-4-morpholin-2-ylphenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea

C16H15BrF3N5O2 — CID 71087036

IUPAC1-(2-bromo-4-morpholin-2-ylphenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea
SMILESO=C(Nc1cnc(C(F)(F)F)nc1)Nc1ccc(C2CNCCO2)cc1Br
InChIInChI=1S/C16H15BrF3N5O2/c17-11-5-9(13-8-21-3-4-27-13)1-2-12(11)25-15(26)24-10-6-22-14(23-7-10)16(18,19)20/h1-2,5-7,13,21H,3-4,8H2,(H2,24,25,26)
InChIKeyTVIVIBSWEOBVBK-UHFFFAOYSA-N
MW446.23 g/mol
LogP3.56
Rot. Bonds3

About 1-(2-bromo-4-morpholin-2-ylphenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea

1-(2-bromo-4-morpholin-2-ylphenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea (PubChem CID 71087036) has the molecular formula C16H15BrF3N5O2 and a molecular weight of 446.23 g/mol. Its IUPAC name is 1-(2-bromo-4-morpholin-2-ylphenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-(2-bromo-4-morpholin-2-ylphenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea
PubChem CID71087036
Molecular FormulaC16H15BrF3N5O2
Molecular Weight446.23 g/mol
Exact Mass445.04
IUPAC Name1-(2-bromo-4-morpholin-2-ylphenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea
SMILESO=C(Nc1cnc(C(F)(F)F)nc1)Nc1ccc(C2CNCCO2)cc1Br
InChIInChI=1S/C16H15BrF3N5O2/c17-11-5-9(13-8-21-3-4-27-13)1-2-12(11)25-15(26)24-10-6-22-14(23-7-10)16(18,19)20/h1-2,5-7,13,21H,3-4,8H2,(H2,24,25,26)
InChIKeyTVIVIBSWEOBVBK-UHFFFAOYSA-N
XLogP3.56
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.23
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromo-4-morpholin-2-ylphenyl)-3-(6-cyano-3-pyridinyl)urea
CID 71086833
1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
CID 71086894
N-(4-morpholin-2-ylphenyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide
CID 90047286
N-[4-[(2S)-morpholin-2-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 56836053
2-bromo-4-morpholin-2-ylphenol
CID 82623546
1-(2-chlorophenyl)-3-(4-morpholin-2-ylphenyl)urea;hydrochloride
CID 67241922
5-bromo-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrimidin-2-amine;5-bromo-N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]pyrimidin-2-amine
CID 159579363
6-chloro-N-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]pyridine-3-carboxamide
CID 71498835
2-(3-bromo-4-methylphenyl)morpholine
CID 83730909
1-cyclohexyl-3-(4-morpholin-2-ylphenyl)urea;hydrochloride
CID 67239601
2-[4-(trifluoromethyl)phenyl]morpholine
CID 3756313
4-[(2R)-morpholin-2-yl]benzoic acid
CID 96582723

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-morpholin-2-ylphenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea?
The IUPAC name of 1-(2-bromo-4-morpholin-2-ylphenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea (CID 71087036) is 1-(2-bromo-4-morpholin-2-ylphenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea.
What is the SMILES notation for 1-(2-bromo-4-morpholin-2-ylphenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea?
The canonical SMILES for 1-(2-bromo-4-morpholin-2-ylphenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea is O=C(Nc1cnc(C(F)(F)F)nc1)Nc1ccc(C2CNCCO2)cc1Br.
What is the InChIKey of 1-(2-bromo-4-morpholin-2-ylphenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea?
The InChIKey is TVIVIBSWEOBVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N5O2/c17-11-5-9(13-8-21-3-4-27-13)1-2-12(11)25-15(26)24-10-6-22-14(23-7-10)16(18,19)20/h1-2,5-7,13,21H,3-4,8H2,(H2,24,25,26).
What are the key properties of 1-(2-bromo-4-morpholin-2-ylphenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea?
1-(2-bromo-4-morpholin-2-ylphenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea has a molecular weight of 446.23 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-morpholin-2-ylphenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea is sourced from PubChem (CID 71087036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).