3-methyl-1-[2-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione

C16H21N5O3 — CID 95606427

About 3-methyl-1-[2-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione

3-methyl-1-[2-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione (PubChem CID 95606427) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-methyl-1-[2-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-methyl-1-[2-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
• PubChem CID: 95606427
• Molecular Formula: C16H21N5O3
• Molecular Weight: 331.38 g/mol
• Exact Mass: 331.16
• IUPAC Name: 3-methyl-1-[2-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
• SMILES: Cc1nccn1[C@H]1CCCN(C(=O)Cn2ccc(=O)n(C)c2=O)C1
• InChI: InChI=1S/C16H21N5O3/c1-12-17-6-9-21(12)13-4-3-7-19(10-13)15(23)11-20-8-5-14(22)18(2)16(20)24/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3/t13-/m0/s1
• InChIKey: CNQFFNPGYVLMIS-ZDUSSCGKSA-N
• XLogP: -0.08
• TPSA: 82.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.38
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?

The IUPAC name of 3-methyl-1-[2-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione (CID 95606427) is 3-methyl-1-[2-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione.

What is the SMILES notation for 3-methyl-1-[2-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?

The canonical SMILES for 3-methyl-1-[2-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione is Cc1nccn1[C@H]1CCCN(C(=O)Cn2ccc(=O)n(C)c2=O)C1.

What is the InChIKey of 3-methyl-1-[2-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?

The InChIKey is CNQFFNPGYVLMIS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-12-17-6-9-21(12)13-4-3-7-19(10-13)15(23)11-20-8-5-14(22)18(2)16(20)24/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3/t13-/m0/s1.

What are the key properties of 3-methyl-1-[2-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?

3-methyl-1-[2-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione has a molecular weight of 331.38 g/mol, XLogP of -0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[2-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 95606427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).