1-propylsulfonyl-N-(pyrimidin-4-ylmethyl)piperidin-4-amine

C13H22N4O2S — CID 62748365

IUPAC1-propylsulfonyl-N-(pyrimidin-4-ylmethyl)piperidin-4-amine
SMILESCCCS(=O)(=O)N1CCC(NCc2ccncn2)CC1
InChIInChI=1S/C13H22N4O2S/c1-2-9-20(18,19)17-7-4-12(5-8-17)15-10-13-3-6-14-11-16-13/h3,6,11-12,15H,2,4-5,7-10H2,1H3
InChIKeyRBKWJJRJAQIOMD-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.77
Rot. Bonds6

About 1-propylsulfonyl-N-(pyrimidin-4-ylmethyl)piperidin-4-amine

1-propylsulfonyl-N-(pyrimidin-4-ylmethyl)piperidin-4-amine (PubChem CID 62748365) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-propylsulfonyl-N-(pyrimidin-4-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name1-propylsulfonyl-N-(pyrimidin-4-ylmethyl)piperidin-4-amine
PubChem CID62748365
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name1-propylsulfonyl-N-(pyrimidin-4-ylmethyl)piperidin-4-amine
SMILESCCCS(=O)(=O)N1CCC(NCc2ccncn2)CC1
InChIInChI=1S/C13H22N4O2S/c1-2-9-20(18,19)17-7-4-12(5-8-17)15-10-13-3-6-14-11-16-13/h3,6,11-12,15H,2,4-5,7-10H2,1H3
InChIKeyRBKWJJRJAQIOMD-UHFFFAOYSA-N
XLogP0.77
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-propylsulfonyl-N-(pyrimidin-4-ylmethyl)piperidin-4-amine?
The IUPAC name of 1-propylsulfonyl-N-(pyrimidin-4-ylmethyl)piperidin-4-amine (CID 62748365) is 1-propylsulfonyl-N-(pyrimidin-4-ylmethyl)piperidin-4-amine.
What is the SMILES notation for 1-propylsulfonyl-N-(pyrimidin-4-ylmethyl)piperidin-4-amine?
The canonical SMILES for 1-propylsulfonyl-N-(pyrimidin-4-ylmethyl)piperidin-4-amine is CCCS(=O)(=O)N1CCC(NCc2ccncn2)CC1.
What is the InChIKey of 1-propylsulfonyl-N-(pyrimidin-4-ylmethyl)piperidin-4-amine?
The InChIKey is RBKWJJRJAQIOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-2-9-20(18,19)17-7-4-12(5-8-17)15-10-13-3-6-14-11-16-13/h3,6,11-12,15H,2,4-5,7-10H2,1H3.
What are the key properties of 1-propylsulfonyl-N-(pyrimidin-4-ylmethyl)piperidin-4-amine?
1-propylsulfonyl-N-(pyrimidin-4-ylmethyl)piperidin-4-amine has a molecular weight of 298.41 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfonyl-N-(pyrimidin-4-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 62748365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).