4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-1H-pyrimidin-6-one

C11H18N4OS — CID 136972894

IUPAC4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-1H-pyrimidin-6-one
SMILESCSC1(CN)CCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C11H18N4OS/c1-17-11(7-12)2-4-15(5-3-11)9-6-10(16)14-8-13-9/h6,8H,2-5,7,12H2,1H3,(H,13,14,16)
InChIKeyNPYKAUSPWIPFBD-UHFFFAOYSA-N
MW254.36 g/mol
LogP0.43
Rot. Bonds3

About 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-1H-pyrimidin-6-one

4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136972894) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-1H-pyrimidin-6-one
PubChem CID136972894
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-1H-pyrimidin-6-one
SMILESCSC1(CN)CCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C11H18N4OS/c1-17-11(7-12)2-4-15(5-3-11)9-6-10(16)14-8-13-9/h6,8H,2-5,7,12H2,1H3,(H,13,14,16)
InChIKeyNPYKAUSPWIPFBD-UHFFFAOYSA-N
XLogP0.43
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-1H-pyrimidin-6-one (CID 136972894) is 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-1H-pyrimidin-6-one is CSC1(CN)CCN(c2cc(=O)[nH]cn2)CC1.
What is the InChIKey of 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is NPYKAUSPWIPFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-17-11(7-12)2-4-15(5-3-11)9-6-10(16)14-8-13-9/h6,8H,2-5,7,12H2,1H3,(H,13,14,16).
What are the key properties of 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-1H-pyrimidin-6-one?
4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 254.36 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136972894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).