1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)urea

C24H27ClN6O5S2 — CID 88918912

IUPAC1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)urea
SMILESCSc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)nc1NCCO
InChIInChI=1S/C24H27ClN6O5S2/c1-37-20-21(25)29-22(30-23(20)26-10-13-32)16-2-4-17(5-3-16)27-24(33)28-18-6-8-19(9-7-18)38(34,35)31-11-14-36-15-12-31/h2-9,32H,10-15H2,1H3,(H,26,29,30)(H2,27,28,33)
InChIKeySOADSBSTFJQBFX-UHFFFAOYSA-N
MW579.10 g/mol
LogP3.59
Rot. Bonds9

About 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)urea

1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)urea (PubChem CID 88918912) has the molecular formula C24H27ClN6O5S2 and a molecular weight of 579.10 g/mol. Its IUPAC name is 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)urea
PubChem CID88918912
Molecular FormulaC24H27ClN6O5S2
Molecular Weight579.10 g/mol
Exact Mass578.12
IUPAC Name1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)urea
SMILESCSc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)nc1NCCO
InChIInChI=1S/C24H27ClN6O5S2/c1-37-20-21(25)29-22(30-23(20)26-10-13-32)16-2-4-17(5-3-16)27-24(33)28-18-6-8-19(9-7-18)38(34,35)31-11-14-36-15-12-31/h2-9,32H,10-15H2,1H3,(H,26,29,30)(H2,27,28,33)
InChIKeySOADSBSTFJQBFX-UHFFFAOYSA-N
XLogP3.59
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.10
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)urea with MolForge

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Related Compounds

1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea
CID 88918816
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea
CID 53330034
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 87344926
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-2-ylurea
CID 87345059
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 87345002
N-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide
CID 86673496
N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 832676
N-[4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide
CID 53075358
1-(3,4-dichlorophenyl)-3-[2-[(3,4-dichlorophenyl)carbamoylamino]-4-morpholin-4-ylsulfonylphenyl]urea
CID 3541124
N-(4-fluorophenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 1157332
1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea
CID 88918732
1-(2-hydroxyethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 23993998

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)urea?
The IUPAC name of 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)urea (CID 88918912) is 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)urea.
What is the SMILES notation for 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)urea?
The canonical SMILES for 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)urea is CSc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)nc1NCCO.
What is the InChIKey of 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)urea?
The InChIKey is SOADSBSTFJQBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O5S2/c1-37-20-21(25)29-22(30-23(20)26-10-13-32)16-2-4-17(5-3-16)27-24(33)28-18-6-8-19(9-7-18)38(34,35)31-11-14-36-15-12-31/h2-9,32H,10-15H2,1H3,(H,26,29,30)(H2,27,28,33).
What are the key properties of 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)urea?
1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)urea has a molecular weight of 579.10 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)urea is sourced from PubChem (CID 88918912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).