6-chloro-3-[(4-hydroxypiperidin-4-yl)methyl]pyrimidin-4-one;sulfane

C10H16ClN3O2S — CID 166554617

IUPAC6-chloro-3-[(4-hydroxypiperidin-4-yl)methyl]pyrimidin-4-one;sulfane
SMILESO=c1cc(Cl)ncn1CC1(O)CCNCC1.S
InChIInChI=1S/C10H14ClN3O2.H2S/c11-8-5-9(15)14(7-13-8)6-10(16)1-3-12-4-2-10;/h5,7,12,16H,1-4,6H2;1H2
InChIKeyJBQNQOMEMQWKMG-UHFFFAOYSA-N
MW277.78 g/mol
LogP0.12
Rot. Bonds2

About 6-chloro-3-[(4-hydroxypiperidin-4-yl)methyl]pyrimidin-4-one;sulfane

6-chloro-3-[(4-hydroxypiperidin-4-yl)methyl]pyrimidin-4-one;sulfane (PubChem CID 166554617) has the molecular formula C10H16ClN3O2S and a molecular weight of 277.78 g/mol. Its IUPAC name is 6-chloro-3-[(4-hydroxypiperidin-4-yl)methyl]pyrimidin-4-one;sulfane.

Molecular Properties

Compound Name6-chloro-3-[(4-hydroxypiperidin-4-yl)methyl]pyrimidin-4-one;sulfane
PubChem CID166554617
Molecular FormulaC10H16ClN3O2S
Molecular Weight277.78 g/mol
Exact Mass277.07
IUPAC Name6-chloro-3-[(4-hydroxypiperidin-4-yl)methyl]pyrimidin-4-one;sulfane
SMILESO=c1cc(Cl)ncn1CC1(O)CCNCC1.S
InChIInChI=1S/C10H14ClN3O2.H2S/c11-8-5-9(15)14(7-13-8)6-10(16)1-3-12-4-2-10;/h5,7,12,16H,1-4,6H2;1H2
InChIKeyJBQNQOMEMQWKMG-UHFFFAOYSA-N
XLogP0.12
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-hydroxypiperidin-4-yl)methyl]pyrimidin-4-one;sulfane?
The IUPAC name of 6-chloro-3-[(4-hydroxypiperidin-4-yl)methyl]pyrimidin-4-one;sulfane (CID 166554617) is 6-chloro-3-[(4-hydroxypiperidin-4-yl)methyl]pyrimidin-4-one;sulfane.
What is the SMILES notation for 6-chloro-3-[(4-hydroxypiperidin-4-yl)methyl]pyrimidin-4-one;sulfane?
The canonical SMILES for 6-chloro-3-[(4-hydroxypiperidin-4-yl)methyl]pyrimidin-4-one;sulfane is O=c1cc(Cl)ncn1CC1(O)CCNCC1.S.
What is the InChIKey of 6-chloro-3-[(4-hydroxypiperidin-4-yl)methyl]pyrimidin-4-one;sulfane?
The InChIKey is JBQNQOMEMQWKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2.H2S/c11-8-5-9(15)14(7-13-8)6-10(16)1-3-12-4-2-10;/h5,7,12,16H,1-4,6H2;1H2.
What are the key properties of 6-chloro-3-[(4-hydroxypiperidin-4-yl)methyl]pyrimidin-4-one;sulfane?
6-chloro-3-[(4-hydroxypiperidin-4-yl)methyl]pyrimidin-4-one;sulfane has a molecular weight of 277.78 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-hydroxypiperidin-4-yl)methyl]pyrimidin-4-one;sulfane is sourced from PubChem (CID 166554617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).