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

C19H22N6OS — CID 136869448

IUPAC2-[(3R)-1-[[2-(methylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESCNc1ncc(CN2CCC[C@@H](c3nc(-c4cccs4)cc(=O)[nH]3)C2)cn1
InChIInChI=1S/C19H22N6OS/c1-20-19-21-9-13(10-22-19)11-25-6-2-4-14(12-25)18-23-15(8-17(26)24-18)16-5-3-7-27-16/h3,5,7-10,14H,2,4,6,11-12H2,1H3,(H,20,21,22)(H,23,24,26)/t14-/m1/s1
InChIKeyZSXCVAIJFUEGJR-CQSZACIVSA-N
MW382.49 g/mol
LogP2.71
Rot. Bonds5

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

2-[(3R)-1-[[2-(methylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (PubChem CID 136869448) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[(3R)-1-[[2-(methylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3R)-1-[[2-(methylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
PubChem CID136869448
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name2-[(3R)-1-[[2-(methylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESCNc1ncc(CN2CCC[C@@H](c3nc(-c4cccs4)cc(=O)[nH]3)C2)cn1
InChIInChI=1S/C19H22N6OS/c1-20-19-21-9-13(10-22-19)11-25-6-2-4-14(12-25)18-23-15(8-17(26)24-18)16-5-3-7-27-16/h3,5,7-10,14H,2,4,6,11-12H2,1H3,(H,20,21,22)(H,23,24,26)/t14-/m1/s1
InChIKeyZSXCVAIJFUEGJR-CQSZACIVSA-N
XLogP2.71
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[[2-(methylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3R)-1-[[2-(methylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (CID 136869448) is 2-[(3R)-1-[[2-(methylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3R)-1-[[2-(methylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3R)-1-[[2-(methylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is CNc1ncc(CN2CCC[C@@H](c3nc(-c4cccs4)cc(=O)[nH]3)C2)cn1.
What is the InChIKey of 2-[(3R)-1-[[2-(methylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The InChIKey is ZSXCVAIJFUEGJR-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-20-19-21-9-13(10-22-19)11-25-6-2-4-14(12-25)18-23-15(8-17(26)24-18)16-5-3-7-27-16/h3,5,7-10,14H,2,4,6,11-12H2,1H3,(H,20,21,22)(H,23,24,26)/t14-/m1/s1.
What are the key properties of 2-[(3R)-1-[[2-(methylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
2-[(3R)-1-[[2-(methylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one has a molecular weight of 382.49 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[[2-(methylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136869448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).