N-[(1,1-dioxothiolan-3-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine

C14H22N4O2S — CID 45237683

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine
SMILESO=S1(=O)CCC(CNc2cc(C3CCNCC3)ncn2)C1
InChIInChI=1S/C14H22N4O2S/c19-21(20)6-3-11(9-21)8-16-14-7-13(17-10-18-14)12-1-4-15-5-2-12/h7,10-12,15H,1-6,8-9H2,(H,16,17,18)
InChIKeyILACLOGRJXAFHG-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.79
Rot. Bonds4

About N-[(1,1-dioxothiolan-3-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine (PubChem CID 45237683) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine
PubChem CID45237683
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine
SMILESO=S1(=O)CCC(CNc2cc(C3CCNCC3)ncn2)C1
InChIInChI=1S/C14H22N4O2S/c19-21(20)6-3-11(9-21)8-16-14-7-13(17-10-18-14)12-1-4-15-5-2-12/h7,10-12,15H,1-6,8-9H2,(H,16,17,18)
InChIKeyILACLOGRJXAFHG-UHFFFAOYSA-N
XLogP0.79
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine (CID 45237683) is N-[(1,1-dioxothiolan-3-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine is O=S1(=O)CCC(CNc2cc(C3CCNCC3)ncn2)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine?
The InChIKey is ILACLOGRJXAFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c19-21(20)6-3-11(9-21)8-16-14-7-13(17-10-18-14)12-1-4-15-5-2-12/h7,10-12,15H,1-6,8-9H2,(H,16,17,18).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine has a molecular weight of 310.42 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 45237683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).