1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea

C19H27N7OS — CID 122254526

IUPAC1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCc2nc(N(C)C)nc(N3CCCCC3)n2)c1
InChIInChI=1S/C19H27N7OS/c1-25(2)17-22-16(23-18(24-17)26-10-5-4-6-11-26)13-20-19(27)21-14-8-7-9-15(12-14)28-3/h7-9,12H,4-6,10-11,13H2,1-3H3,(H2,20,21,27)
InChIKeyVLQWJVVHIJYMNL-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.97
Rot. Bonds6

About 1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea

1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 122254526) has the molecular formula C19H27N7OS and a molecular weight of 401.54 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID122254526
Molecular FormulaC19H27N7OS
Molecular Weight401.54 g/mol
Exact Mass401.20
IUPAC Name1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCc2nc(N(C)C)nc(N3CCCCC3)n2)c1
InChIInChI=1S/C19H27N7OS/c1-25(2)17-22-16(23-18(24-17)26-10-5-4-6-11-26)13-20-19(27)21-14-8-7-9-15(12-14)28-3/h7-9,12H,4-6,10-11,13H2,1-3H3,(H2,20,21,27)
InChIKeyVLQWJVVHIJYMNL-UHFFFAOYSA-N
XLogP2.97
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea with MolForge

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Related Compounds

1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylphenyl)urea
CID 122254472
1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea
CID 122254255
1-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122254254
1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(2-ethoxyphenyl)urea
CID 121016894
3-(dimethylamino)-N-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]benzamide
CID 122254570
N-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-2-(3-methylphenyl)acetamide
CID 122254556
N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-methylbenzamide
CID 122254152
3-(dimethylamino)-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]benzamide
CID 122254297
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 121137400
1-(3-chlorophenyl)-3-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]urea
CID 122253439
4-acetyl-N-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]benzamide
CID 122254637
N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2,3,4-trifluorobenzamide
CID 122254319

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea (CID 122254526) is 1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)NCc2nc(N(C)C)nc(N3CCCCC3)n2)c1.
What is the InChIKey of 1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is VLQWJVVHIJYMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7OS/c1-25(2)17-22-16(23-18(24-17)26-10-5-4-6-11-26)13-20-19(27)21-14-8-7-9-15(12-14)28-3/h7-9,12H,4-6,10-11,13H2,1-3H3,(H2,20,21,27).
What are the key properties of 1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 401.54 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 122254526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).