1,1,3-trimethyl-3-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]urea

C15H25N5OS — CID 166603402

IUPAC1,1,3-trimethyl-3-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]urea
SMILESCSc1nc(C)cc(N2CCC(N(C)C(=O)N(C)C)CC2)n1
InChIInChI=1S/C15H25N5OS/c1-11-10-13(17-14(16-11)22-5)20-8-6-12(7-9-20)19(4)15(21)18(2)3/h10,12H,6-9H2,1-5H3
InChIKeyMGKWUWSBINQIHC-UHFFFAOYSA-N
MW323.47 g/mol
LogP2.09
Rot. Bonds3

About 1,1,3-trimethyl-3-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]urea

1,1,3-trimethyl-3-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]urea (PubChem CID 166603402) has the molecular formula C15H25N5OS and a molecular weight of 323.47 g/mol. Its IUPAC name is 1,1,3-trimethyl-3-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1,1,3-trimethyl-3-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]urea
PubChem CID166603402
Molecular FormulaC15H25N5OS
Molecular Weight323.47 g/mol
Exact Mass323.18
IUPAC Name1,1,3-trimethyl-3-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]urea
SMILESCSc1nc(C)cc(N2CCC(N(C)C(=O)N(C)C)CC2)n1
InChIInChI=1S/C15H25N5OS/c1-11-10-13(17-14(16-11)22-5)20-8-6-12(7-9-20)19(4)15(21)18(2)3/h10,12H,6-9H2,1-5H3
InChIKeyMGKWUWSBINQIHC-UHFFFAOYSA-N
XLogP2.09
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethyl-3-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]urea?
The IUPAC name of 1,1,3-trimethyl-3-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]urea (CID 166603402) is 1,1,3-trimethyl-3-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]urea.
What is the SMILES notation for 1,1,3-trimethyl-3-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]urea?
The canonical SMILES for 1,1,3-trimethyl-3-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]urea is CSc1nc(C)cc(N2CCC(N(C)C(=O)N(C)C)CC2)n1.
What is the InChIKey of 1,1,3-trimethyl-3-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]urea?
The InChIKey is MGKWUWSBINQIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5OS/c1-11-10-13(17-14(16-11)22-5)20-8-6-12(7-9-20)19(4)15(21)18(2)3/h10,12H,6-9H2,1-5H3.
What are the key properties of 1,1,3-trimethyl-3-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]urea?
1,1,3-trimethyl-3-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]urea has a molecular weight of 323.47 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethyl-3-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]urea is sourced from PubChem (CID 166603402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).