1-(1-adamantyl)-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea

C26H34N6O4S — CID 71656786

IUPAC1-(1-adamantyl)-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
SMILESCS(=O)(=O)Cc1nc(-c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C26H34N6O4S/c1-37(34,35)16-22-28-23(30-24(29-22)32-6-8-36-9-7-32)20-2-4-21(5-3-20)27-25(33)31-26-13-17-10-18(14-26)12-19(11-17)15-26/h2-5,17-19H,6-16H2,1H3,(H2,27,31,33)
InChIKeyRDRJOMFDQHUVNX-UHFFFAOYSA-N
MW526.66 g/mol
LogP3.01
Rot. Bonds6

About 1-(1-adamantyl)-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea

1-(1-adamantyl)-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 71656786) has the molecular formula C26H34N6O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
PubChem CID71656786
Molecular FormulaC26H34N6O4S
Molecular Weight526.66 g/mol
Exact Mass526.24
IUPAC Name1-(1-adamantyl)-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
SMILESCS(=O)(=O)Cc1nc(-c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C26H34N6O4S/c1-37(34,35)16-22-28-23(30-24(29-22)32-6-8-36-9-7-32)20-2-4-21(5-3-20)27-25(33)31-26-13-17-10-18(14-26)12-19(11-17)15-26/h2-5,17-19H,6-16H2,1H3,(H2,27,31,33)
InChIKeyRDRJOMFDQHUVNX-UHFFFAOYSA-N
XLogP3.01
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea (CID 71656786) is 1-(1-adamantyl)-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea is CS(=O)(=O)Cc1nc(-c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of 1-(1-adamantyl)-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea?
The InChIKey is RDRJOMFDQHUVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4S/c1-37(34,35)16-22-28-23(30-24(29-22)32-6-8-36-9-7-32)20-2-4-21(5-3-20)27-25(33)31-26-13-17-10-18(14-26)12-19(11-17)15-26/h2-5,17-19H,6-16H2,1H3,(H2,27,31,33).
What are the key properties of 1-(1-adamantyl)-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea?
1-(1-adamantyl)-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 526.66 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 71656786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).