1-[5-chloro-4-methylsulfanyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea

C18H22ClN5O3S — CID 11955457

IUPAC1-[5-chloro-4-methylsulfanyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
SMILESCSc1cc(OC[C@@H]2CNCCO2)c(NC(=O)Nc2cnc(C)cn2)cc1Cl
InChIInChI=1S/C18H22ClN5O3S/c1-11-7-22-17(9-21-11)24-18(25)23-14-5-13(19)16(28-2)6-15(14)27-10-12-8-20-3-4-26-12/h5-7,9,12,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t12-/m0/s1
InChIKeyGWCITYMUYMOPQY-LBPRGKRZSA-N
MW423.93 g/mol
LogP3.17
Rot. Bonds6

About 1-[5-chloro-4-methylsulfanyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea

1-[5-chloro-4-methylsulfanyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea (PubChem CID 11955457) has the molecular formula C18H22ClN5O3S and a molecular weight of 423.93 g/mol. Its IUPAC name is 1-[5-chloro-4-methylsulfanyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-4-methylsulfanyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
PubChem CID11955457
Molecular FormulaC18H22ClN5O3S
Molecular Weight423.93 g/mol
Exact Mass423.11
IUPAC Name1-[5-chloro-4-methylsulfanyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
SMILESCSc1cc(OC[C@@H]2CNCCO2)c(NC(=O)Nc2cnc(C)cn2)cc1Cl
InChIInChI=1S/C18H22ClN5O3S/c1-11-7-22-17(9-21-11)24-18(25)23-14-5-13(19)16(28-2)6-15(14)27-10-12-8-20-3-4-26-12/h5-7,9,12,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t12-/m0/s1
InChIKeyGWCITYMUYMOPQY-LBPRGKRZSA-N
XLogP3.17
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-chloro-4-[(5-methylpyrazin-2-yl)carbamoylamino]-5-[[(2S)-morpholin-2-yl]methoxy]phenyl]-2-methylpropanamide
CID 11956094
1-(5-methylpyrazin-2-yl)-3-[2-[[(2R)-morpholin-2-yl]methoxy]-5-sulfanylphenyl]urea
CID 143303789
1-[5-bromo-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11956053
1-[5-methoxy-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11955977
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
[4-chloro-5-methyl-2-(morpholin-2-ylmethoxy)phenyl]urea
CID 175102122
1-[5-chloro-2-[(1-methylpiperazin-2-yl)methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11956017
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
(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid
CID 176978221
1-[5-methyl-2-[(1-methylpiperazin-2-yl)methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11956016
1-[4-fluoro-2-(1-piperidin-3-ylethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 22046262
5-methyl-2-N-(5-methylpyrazin-2-yl)-4-N-(morpholin-2-ylmethyl)pyridine-2,4-diamine
CID 118055675

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-methylsulfanyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?
The IUPAC name of 1-[5-chloro-4-methylsulfanyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea (CID 11955457) is 1-[5-chloro-4-methylsulfanyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea.
What is the SMILES notation for 1-[5-chloro-4-methylsulfanyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?
The canonical SMILES for 1-[5-chloro-4-methylsulfanyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea is CSc1cc(OC[C@@H]2CNCCO2)c(NC(=O)Nc2cnc(C)cn2)cc1Cl.
What is the InChIKey of 1-[5-chloro-4-methylsulfanyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?
The InChIKey is GWCITYMUYMOPQY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22ClN5O3S/c1-11-7-22-17(9-21-11)24-18(25)23-14-5-13(19)16(28-2)6-15(14)27-10-12-8-20-3-4-26-12/h5-7,9,12,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t12-/m0/s1.
What are the key properties of 1-[5-chloro-4-methylsulfanyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?
1-[5-chloro-4-methylsulfanyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea has a molecular weight of 423.93 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-methylsulfanyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea is sourced from PubChem (CID 11955457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).