6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide

C24H31N5O3 — CID 158465715

About 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide

6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide (PubChem CID 158465715) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
• PubChem CID: 158465715
• Molecular Formula: C24H31N5O3
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.24
• IUPAC Name: 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
• SMILES: CC(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4c(C)cccc4C3)ncn2)C1
• InChI: InChI=1S/C24H31N5O3/c1-16-4-3-5-19-13-28(7-6-22(16)19)14-21(31)10-25-24(32)23-9-20(26-15-27-23)8-18-11-29(12-18)17(2)30/h3-5,9,15,18,21,31H,6-8,10-14H2,1-2H3,(H,25,32)/t21-/m0/s1
• InChIKey: LDLGXBFZLFKCAH-NRFANRHFSA-N
• XLogP: 0.95
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide (CID 158465715) is 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide is CC(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4c(C)cccc4C3)ncn2)C1.

What is the InChIKey of 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide?

The InChIKey is LDLGXBFZLFKCAH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-16-4-3-5-19-13-28(7-6-22(16)19)14-21(31)10-25-24(32)23-9-20(26-15-27-23)8-18-11-29(12-18)17(2)30/h3-5,9,15,18,21,31H,6-8,10-14H2,1-2H3,(H,25,32)/t21-/m0/s1.

What are the key properties of 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide?

6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 158465715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).