3-methyl-1-[(2S)-2-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one

C18H24N6O — CID 95823756

About 3-methyl-1-[(2S)-2-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one

3-methyl-1-[(2S)-2-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 95823756) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-methyl-1-[(2S)-2-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[(2S)-2-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 95823756
• Molecular Formula: C18H24N6O
• Molecular Weight: 340.43 g/mol
• Exact Mass: 340.20
• IUPAC Name: 3-methyl-1-[(2S)-2-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one
• SMILES: Cc1nc(Nc2ncccn2)cc([C@@H]2CCCN2C(=O)CC(C)C)n1
• InChI: InChI=1S/C18H24N6O/c1-12(2)10-17(25)24-9-4-6-15(24)14-11-16(22-13(3)21-14)23-18-19-7-5-8-20-18/h5,7-8,11-12,15H,4,6,9-10H2,1-3H3,(H,19,20,21,22,23)/t15-/m0/s1
• InChIKey: QNAKCCZPGCFITQ-HNNXBMFYSA-N
• XLogP: 3.03
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.43
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2S)-2-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one?

The IUPAC name of 3-methyl-1-[(2S)-2-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one (CID 95823756) is 3-methyl-1-[(2S)-2-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for 3-methyl-1-[(2S)-2-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one?

The canonical SMILES for 3-methyl-1-[(2S)-2-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one is Cc1nc(Nc2ncccn2)cc([C@@H]2CCCN2C(=O)CC(C)C)n1.

What is the InChIKey of 3-methyl-1-[(2S)-2-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one?

The InChIKey is QNAKCCZPGCFITQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N6O/c1-12(2)10-17(25)24-9-4-6-15(24)14-11-16(22-13(3)21-14)23-18-19-7-5-8-20-18/h5,7-8,11-12,15H,4,6,9-10H2,1-3H3,(H,19,20,21,22,23)/t15-/m0/s1.

What are the key properties of 3-methyl-1-[(2S)-2-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one?

3-methyl-1-[(2S)-2-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 340.43 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[(2S)-2-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 95823756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).