3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol

C23H36N6O3 — CID 132779318

About 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol

3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 132779318) has the molecular formula C23H36N6O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
• PubChem CID: 132779318
• Molecular Formula: C23H36N6O3
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.28
• IUPAC Name: 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
• SMILES: COc1cc(CNCC2(O)CCN(c3cc(N(C)C)ncn3)C2)ccc1OCCN(C)C
• InChI: InChI=1S/C23H36N6O3/c1-27(2)10-11-32-19-7-6-18(12-20(19)31-5)14-24-15-23(30)8-9-29(16-23)22-13-21(28(3)4)25-17-26-22/h6-7,12-13,17,24,30H,8-11,14-16H2,1-5H3
• InChIKey: NURBJADFASCLEZ-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 86.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol?

The IUPAC name of 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol (CID 132779318) is 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol.

What is the SMILES notation for 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol?

The canonical SMILES for 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol is COc1cc(CNCC2(O)CCN(c3cc(N(C)C)ncn3)C2)ccc1OCCN(C)C.

What is the InChIKey of 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol?

The InChIKey is NURBJADFASCLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O3/c1-27(2)10-11-32-19-7-6-18(12-20(19)31-5)14-24-15-23(30)8-9-29(16-23)22-13-21(28(3)4)25-17-26-22/h6-7,12-13,17,24,30H,8-11,14-16H2,1-5H3.

What are the key properties of 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol?

3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 444.58 g/mol, XLogP of 1.22, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 132779318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).