2-[[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid

C22H25F3N4O5 — CID 175275113

About 2-[[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid

2-[[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid (PubChem CID 175275113) has the molecular formula C22H25F3N4O5 and a molecular weight of 482.46 g/mol. Its IUPAC name is 2-[[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid
• PubChem CID: 175275113
• Molecular Formula: C22H25F3N4O5
• Molecular Weight: 482.46 g/mol
• Exact Mass: 482.18
• IUPAC Name: 2-[[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c(C2OCCO2)c(C(=O)N(C)CC(=O)O)n1
• InChI: InChI=1S/C22H25F3N4O5/c1-11-14(6-5-7-15(11)22(23,24)25)12(2)26-19-17(21-33-8-9-34-21)18(27-13(3)28-19)20(32)29(4)10-16(30)31/h5-7,12,21H,8-10H2,1-4H3,(H,30,31)(H,26,27,28)/t12-/m1/s1
• InChIKey: ZJVZKVJIIUCDPD-GFCCVEGCSA-N
• XLogP: 3.49
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.46
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid?

The IUPAC name of 2-[[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid (CID 175275113) is 2-[[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid?

The canonical SMILES for 2-[[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c(C2OCCO2)c(C(=O)N(C)CC(=O)O)n1.

What is the InChIKey of 2-[[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid?

The InChIKey is ZJVZKVJIIUCDPD-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H25F3N4O5/c1-11-14(6-5-7-15(11)22(23,24)25)12(2)26-19-17(21-33-8-9-34-21)18(27-13(3)28-19)20(32)29(4)10-16(30)31/h5-7,12,21H,8-10H2,1-4H3,(H,30,31)(H,26,27,28)/t12-/m1/s1.

What are the key properties of 2-[[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid?

2-[[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid has a molecular weight of 482.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid is sourced from PubChem (CID 175275113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).