6-hydroxy-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C11H17N3O2S — CID 1367404

IUPAC6-hydroxy-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESC[C@@H]1CCCN(Cc2c(O)[nH]c(=S)[nH]c2=O)C1
InChIInChI=1S/C11H17N3O2S/c1-7-3-2-4-14(5-7)6-8-9(15)12-11(17)13-10(8)16/h7H,2-6H2,1H3,(H3,12,13,15,16,17)/t7-/m1/s1
InChIKeyPRMQIHJGPJOOIW-SSDOTTSWSA-N
MW255.34 g/mol
LogP1.37
Rot. Bonds2

About 6-hydroxy-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-hydroxy-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 1367404) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 6-hydroxy-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID1367404
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name6-hydroxy-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESC[C@@H]1CCCN(Cc2c(O)[nH]c(=S)[nH]c2=O)C1
InChIInChI=1S/C11H17N3O2S/c1-7-3-2-4-14(5-7)6-8-9(15)12-11(17)13-10(8)16/h7H,2-6H2,1H3,(H3,12,13,15,16,17)/t7-/m1/s1
InChIKeyPRMQIHJGPJOOIW-SSDOTTSWSA-N
XLogP1.37
TPSA72.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 17475089
(3R)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
CID 51531587
2-[(3-methylpiperidin-1-yl)methyl]furan-3-carboxylic acid
CID 43477695
2,6-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-4-one
CID 730803
2,7,8-trimethyl-3-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-4-one
CID 709619
3-hydroxy-6-(hydroxymethyl)-1-methyl-2-[(3-methylpiperidin-1-yl)methyl]pyridin-4-one
CID 82217753
7-hydroxy-2-methyl-8-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-phenylchromen-4-one
CID 7529905
5-methyl-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
CID 51673725
3-(4-aminobutyl)-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyridin-2-one
CID 57032547
5-[[(3R)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 51861568
5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 51861570
1-cyclopropyl-2-(3-methylpiperidin-1-yl)ethanone
CID 63914299

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 1367404) is 6-hydroxy-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one is C[C@@H]1CCCN(Cc2c(O)[nH]c(=S)[nH]c2=O)C1.
What is the InChIKey of 6-hydroxy-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is PRMQIHJGPJOOIW-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-7-3-2-4-14(5-7)6-8-9(15)12-11(17)13-10(8)16/h7H,2-6H2,1H3,(H3,12,13,15,16,17)/t7-/m1/s1.
What are the key properties of 6-hydroxy-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 255.34 g/mol, XLogP of 1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 1367404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).