2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one

C18H21N5OS — CID 136858585

IUPAC2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESCn1cc(CN2CCCC(c3nc(-c4cccs4)cc(=O)[nH]3)C2)cn1
InChIInChI=1S/C18H21N5OS/c1-22-10-13(9-19-22)11-23-6-2-4-14(12-23)18-20-15(8-17(24)21-18)16-5-3-7-25-16/h3,5,7-10,14H,2,4,6,11-12H2,1H3,(H,20,21,24)
InChIKeyGRKXPLBKLQPXQZ-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.61
Rot. Bonds4

About 2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one

2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (PubChem CID 136858585) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
PubChem CID136858585
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESCn1cc(CN2CCCC(c3nc(-c4cccs4)cc(=O)[nH]3)C2)cn1
InChIInChI=1S/C18H21N5OS/c1-22-10-13(9-19-22)11-23-6-2-4-14(12-23)18-20-15(8-17(24)21-18)16-5-3-7-25-16/h3,5,7-10,14H,2,4,6,11-12H2,1H3,(H,20,21,24)
InChIKeyGRKXPLBKLQPXQZ-UHFFFAOYSA-N
XLogP2.61
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one with MolForge

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Related Compounds

US10118930, Example 59
CID 137018249
US10118930, Example 66
CID 137018486
US10975084, Example 11-110
CID 142324795
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-pyrazol-1-ylpropanamide
CID 45818631
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-pyrazol-1-ylacetamide
CID 53499394
1-methyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135965544
6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136051549
1-methyl-6-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136051630
6-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136051638
N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 119044503
N-[[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 124726496
N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 124726497

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (CID 136858585) is 2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is Cn1cc(CN2CCCC(c3nc(-c4cccs4)cc(=O)[nH]3)C2)cn1.
What is the InChIKey of 2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The InChIKey is GRKXPLBKLQPXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-22-10-13(9-19-22)11-23-6-2-4-14(12-23)18-20-15(8-17(24)21-18)16-5-3-7-25-16/h3,5,7-10,14H,2,4,6,11-12H2,1H3,(H,20,21,24).
What are the key properties of 2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one has a molecular weight of 355.47 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136858585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).