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

C35H42BrClN10O5S — CID 69071396

IUPAC1-[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
SMILESCc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1.Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OCC2CNCCS2)cn1
InChIInChI=1S/C18H22BrN5O3.C17H20ClN5O2S/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17;1-11-7-21-16(9-20-11)23-17(24)22-14-6-12(18)2-3-15(14)25-10-13-8-19-4-5-26-13/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25);2-3,6-7,9,13,19H,4-5,8,10H2,1H3,(H2,21,22,23,24)/t13-;/m0./s1
InChIKeyZSTVQHWBQUSZPY-ZOWNYOTGSA-N
MW830.21 g/mol
LogP6.03
Rot. Bonds10

About 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

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 (PubChem CID 69071396) has the molecular formula C35H42BrClN10O5S and a molecular weight of 830.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID69071396
Molecular FormulaC35H42BrClN10O5S
Molecular Weight830.21 g/mol
Exact Mass828.19
IUPAC Name1-[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
SMILESCc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1.Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OCC2CNCCS2)cn1
InChIInChI=1S/C18H22BrN5O3.C17H20ClN5O2S/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17;1-11-7-21-16(9-20-11)23-17(24)22-14-6-12(18)2-3-15(14)25-10-13-8-19-4-5-26-13/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25);2-3,6-7,9,13,19H,4-5,8,10H2,1H3,(H2,21,22,23,24)/t13-;/m0./s1
InChIKeyZSTVQHWBQUSZPY-ZOWNYOTGSA-N
XLogP6.03
TPSA185.57 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500830.21
LogP ≤ 56.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
1-[5-bromo-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11956053
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
N-[2-chloro-4-[(5-methylpyrazin-2-yl)carbamoylamino]-5-[[(2S)-morpholin-2-yl]methoxy]phenyl]-2-methylpropanamide
CID 11956094
1-[5-chloro-4-methylsulfanyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11955457
1-[5-chloro-2-[(1-methylpiperazin-2-yl)methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11956017
(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid
CID 176978221
[4-chloro-5-methyl-2-(morpholin-2-ylmethoxy)phenyl]urea
CID 175102122
1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 59158566
1-[5-chloro-2-[[(2R)-4-ethyloxan-2-yl]methoxy]phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea
CID 163481062
1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 18449131

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1.Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OCC2CNCCS2)cn1.
What is the InChIKey of 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?
The InChIKey is ZSTVQHWBQUSZPY-ZOWNYOTGSA-N. The full InChI is InChI=1S/C18H22BrN5O3.C17H20ClN5O2S/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17;1-11-7-21-16(9-20-11)23-17(24)22-14-6-12(18)2-3-15(14)25-10-13-8-19-4-5-26-13/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25);2-3,6-7,9,13,19H,4-5,8,10H2,1H3,(H2,21,22,23,24)/t13-;/m0./s1.
What are the key properties of 1-[5-bromo-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?
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 has a molecular weight of 830.21 g/mol, XLogP of 6.03, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69071396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).