4-[(3R)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one

C18H21N3O2S — CID 136728331

IUPAC4-[(3R)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc([C@@H]2CCCN(Cc3ccc(C#CCO)s3)C2)cc(=O)[nH]1
InChIInChI=1S/C18H21N3O2S/c1-13-19-17(10-18(23)20-13)14-4-2-8-21(11-14)12-16-7-6-15(24-16)5-3-9-22/h6-7,10,14,22H,2,4,8-9,11-12H2,1H3,(H,19,20,23)/t14-/m1/s1
InChIKeyRZHINNPFGOYQLU-CQSZACIVSA-N
MW343.45 g/mol
LogP1.86
Rot. Bonds3

About 4-[(3R)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[(3R)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136728331) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-[(3R)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136728331
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name4-[(3R)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc([C@@H]2CCCN(Cc3ccc(C#CCO)s3)C2)cc(=O)[nH]1
InChIInChI=1S/C18H21N3O2S/c1-13-19-17(10-18(23)20-13)14-4-2-8-21(11-14)12-16-7-6-15(24-16)5-3-9-22/h6-7,10,14,22H,2,4,8-9,11-12H2,1H3,(H,19,20,23)/t14-/m1/s1
InChIKeyRZHINNPFGOYQLU-CQSZACIVSA-N
XLogP1.86
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 136728331) is 4-[(3R)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc([C@@H]2CCCN(Cc3ccc(C#CCO)s3)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[(3R)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is RZHINNPFGOYQLU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13-19-17(10-18(23)20-13)14-4-2-8-21(11-14)12-16-7-6-15(24-16)5-3-9-22/h6-7,10,14,22H,2,4,8-9,11-12H2,1H3,(H,19,20,23)/t14-/m1/s1.
What are the key properties of 4-[(3R)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[(3R)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 343.45 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136728331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).