2-[(3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one

C21H25N5O2S — CID 136891411

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

2-[(3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (PubChem CID 136891411) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[(3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[(3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
• PubChem CID: 136891411
• Molecular Formula: C21H25N5O2S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.17
• IUPAC Name: 2-[(3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
• SMILES: CC(C)c1cc(C(=O)N2CCC[C@@H](c3nc(-c4cccs4)cc(=O)[nH]3)C2)n(C)n1
• InChI: InChI=1S/C21H25N5O2S/c1-13(2)15-10-17(25(3)24-15)21(28)26-8-4-6-14(12-26)20-22-16(11-19(27)23-20)18-7-5-9-29-18/h5,7,9-11,13-14H,4,6,8,12H2,1-3H3,(H,22,23,27)/t14-/m1/s1
• InChIKey: YQSMRRFCJYVCAM-CQSZACIVSA-N
• XLogP: 3.38
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?

The IUPAC name of 2-[(3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (CID 136891411) is 2-[(3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[(3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?

The canonical SMILES for 2-[(3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is CC(C)c1cc(C(=O)N2CCC[C@@H](c3nc(-c4cccs4)cc(=O)[nH]3)C2)n(C)n1.

What is the InChIKey of 2-[(3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?

The InChIKey is YQSMRRFCJYVCAM-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-13(2)15-10-17(25(3)24-15)21(28)26-8-4-6-14(12-26)20-22-16(11-19(27)23-20)18-7-5-9-29-18/h5,7,9-11,13-14H,4,6,8,12H2,1-3H3,(H,22,23,27)/t14-/m1/s1.

What are the key properties of 2-[(3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?

2-[(3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one has a molecular weight of 411.53 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136891411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).