1-[5-bromo-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea

C17H20BrN5O3 — CID 11956053

IUPAC1-[5-bromo-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
SMILESCc1cnc(NC(=O)Nc2cc(Br)ccc2OC[C@@H]2CNCCO2)cn1
InChIInChI=1S/C17H20BrN5O3/c1-11-7-21-16(9-20-11)23-17(24)22-14-6-12(18)2-3-15(14)26-10-13-8-19-4-5-25-13/h2-3,6-7,9,13,19H,4-5,8,10H2,1H3,(H2,21,22,23,24)/t13-/m0/s1
InChIKeyCGLAJMVPWFEJDG-ZDUSSCGKSA-N
MW422.28 g/mol
LogP2.56
Rot. Bonds5

About 1-[5-bromo-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea

1-[5-bromo-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea (PubChem CID 11956053) has the molecular formula C17H20BrN5O3 and a molecular weight of 422.28 g/mol. Its IUPAC name is 1-[5-bromo-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[5-bromo-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
PubChem CID11956053
Molecular FormulaC17H20BrN5O3
Molecular Weight422.28 g/mol
Exact Mass421.07
IUPAC Name1-[5-bromo-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
SMILESCc1cnc(NC(=O)Nc2cc(Br)ccc2OC[C@@H]2CNCCO2)cn1
InChIInChI=1S/C17H20BrN5O3/c1-11-7-21-16(9-20-11)23-17(24)22-14-6-12(18)2-3-15(14)26-10-13-8-19-4-5-25-13/h2-3,6-7,9,13,19H,4-5,8,10H2,1H3,(H2,21,22,23,24)/t13-/m0/s1
InChIKeyCGLAJMVPWFEJDG-ZDUSSCGKSA-N
XLogP2.56
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-methylpyrazin-2-yl)-3-[2-[[(2R)-morpholin-2-yl]methoxy]-5-sulfanylphenyl]urea
CID 143303789
1-[5-methoxy-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11955977
1-[5-chloro-4-methylsulfanyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11955457
1-[5-bromo-4-methyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 69071396
N-[2-chloro-4-[(5-methylpyrazin-2-yl)carbamoylamino]-5-[[(2S)-morpholin-2-yl]methoxy]phenyl]-2-methylpropanamide
CID 11956094
1-[5-methyl-2-[(1-methylpiperazin-2-yl)methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11956016
1-[5-chloro-2-[(1-methylpiperazin-2-yl)methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11956017
2-[(4-bromo-2-chlorophenoxy)methyl]morpholine
CID 64535074
(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid
CID 176978221
1-[5-bromo-4-methyl-N-[(5-methylpyrazin-2-yl)carbamoyl]-2-(morpholin-2-ylmethoxy)anilino]-1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 69071397
[4-chloro-5-methyl-2-(morpholin-2-ylmethoxy)phenyl]urea
CID 175102122
N-(5-bromo-2-methoxyphenyl)morpholine-2-carboxamide;hydrochloride
CID 119729353

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?
The IUPAC name of 1-[5-bromo-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea (CID 11956053) is 1-[5-bromo-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea.
What is the SMILES notation for 1-[5-bromo-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?
The canonical SMILES for 1-[5-bromo-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea is Cc1cnc(NC(=O)Nc2cc(Br)ccc2OC[C@@H]2CNCCO2)cn1.
What is the InChIKey of 1-[5-bromo-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?
The InChIKey is CGLAJMVPWFEJDG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20BrN5O3/c1-11-7-21-16(9-20-11)23-17(24)22-14-6-12(18)2-3-15(14)26-10-13-8-19-4-5-25-13/h2-3,6-7,9,13,19H,4-5,8,10H2,1H3,(H2,21,22,23,24)/t13-/m0/s1.
What are the key properties of 1-[5-bromo-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?
1-[5-bromo-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea has a molecular weight of 422.28 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea is sourced from PubChem (CID 11956053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).