1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea

C26H30N6O2S2 — CID 67297298

IUPAC1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea
SMILESCSc1cnc(-c2ccc(NC(=O)Nc3ccc(N4CCSCC4)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C26H30N6O2S2/c1-35-23-18-27-24(30-25(23)32-10-14-34-15-11-32)19-2-4-20(5-3-19)28-26(33)29-21-6-8-22(9-7-21)31-12-16-36-17-13-31/h2-9,18H,10-17H2,1H3,(H2,28,29,33)
InChIKeyHRHMOGZSCOJXLJ-UHFFFAOYSA-N
MW522.70 g/mol
LogP4.90
Rot. Bonds6

About 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea

1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea (PubChem CID 67297298) has the molecular formula C26H30N6O2S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea.

Molecular Properties

Compound Name1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea
PubChem CID67297298
Molecular FormulaC26H30N6O2S2
Molecular Weight522.70 g/mol
Exact Mass522.19
IUPAC Name1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea
SMILESCSc1cnc(-c2ccc(NC(=O)Nc3ccc(N4CCSCC4)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C26H30N6O2S2/c1-35-23-18-27-24(30-25(23)32-10-14-34-15-11-32)19-2-4-20(5-3-19)28-26(33)29-21-6-8-22(9-7-21)31-12-16-36-17-13-31/h2-9,18H,10-17H2,1H3,(H2,28,29,33)
InChIKeyHRHMOGZSCOJXLJ-UHFFFAOYSA-N
XLogP4.90
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.70
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea with MolForge

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Related Compounds

1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
CID 70975031
2-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid
CID 154265658
1-(2-aminophenyl)-3-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]thiourea
CID 86673506
1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(2-oxopropyl)phenyl]urea
CID 159675177
1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]urea
CID 71004541
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-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 53330207
1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea
CID 88918732
1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(1,3-thiazol-2-yl)urea
CID 87343885
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-2-ylurea
CID 87345059
N-[4-[[4-[7-(2-methyl-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 67514586

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea?
The IUPAC name of 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea (CID 67297298) is 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea.
What is the SMILES notation for 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea?
The canonical SMILES for 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea is CSc1cnc(-c2ccc(NC(=O)Nc3ccc(N4CCSCC4)cc3)cc2)nc1N1CCOCC1.
What is the InChIKey of 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea?
The InChIKey is HRHMOGZSCOJXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S2/c1-35-23-18-27-24(30-25(23)32-10-14-34-15-11-32)19-2-4-20(5-3-19)28-26(33)29-21-6-8-22(9-7-21)31-12-16-36-17-13-31/h2-9,18H,10-17H2,1H3,(H2,28,29,33).
What are the key properties of 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea?
1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea has a molecular weight of 522.70 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea is sourced from PubChem (CID 67297298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).