2-[6-[[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetic acid

C25H30N4O4S — CID 172685600

About 2-[6-[[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetic acid

2-[6-[[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetic acid (PubChem CID 172685600) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[6-[[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetic acid
• PubChem CID: 172685600
• Molecular Formula: C25H30N4O4S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.20
• IUPAC Name: 2-[6-[[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetic acid
• SMILES: Cc1nc(CC(=O)O)c(C2OCCO2)c(N[C@H](C)c2ccc(-c3ccccc3CN(C)C)s2)n1
• InChI: InChI=1S/C25H30N4O4S/c1-15(20-9-10-21(34-20)18-8-6-5-7-17(18)14-29(3)4)26-24-23(25-32-11-12-33-25)19(13-22(30)31)27-16(2)28-24/h5-10,15,25H,11-14H2,1-4H3,(H,30,31)(H,26,27,28)/t15-/m1/s1
• InChIKey: AZMJSQUVYZIRIM-OAHLLOKOSA-N
• XLogP: 4.42
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[6-[[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetic acid (CID 172685600) is 2-[6-[[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[6-[[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetic acid is Cc1nc(CC(=O)O)c(C2OCCO2)c(N[C@H](C)c2ccc(-c3ccccc3CN(C)C)s2)n1.

What is the InChIKey of 2-[6-[[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetic acid?

The InChIKey is AZMJSQUVYZIRIM-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-15(20-9-10-21(34-20)18-8-6-5-7-17(18)14-29(3)4)26-24-23(25-32-11-12-33-25)19(13-22(30)31)27-16(2)28-24/h5-10,15,25H,11-14H2,1-4H3,(H,30,31)(H,26,27,28)/t15-/m1/s1.

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

2-[6-[[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetic acid has a molecular weight of 482.61 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R)-1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetic acid is sourced from PubChem (CID 172685600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).