methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid

C23H27N5O2 — CID 68728830

About methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid

methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid (PubChem CID 68728830) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid.

Molecular Properties

• Compound Name: methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid
• PubChem CID: 68728830
• Molecular Formula: C23H27N5O2
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.22
• IUPAC Name: methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid
• SMILES: CN(CCN(C)[C@@H]1CCN(c2nccc(-c3ccc4ccccc4c3)n2)C1)C(=O)O
• InChI: InChI=1S/C23H27N5O2/c1-26(13-14-27(2)23(29)30)20-10-12-28(16-20)22-24-11-9-21(25-22)19-8-7-17-5-3-4-6-18(17)15-19/h3-9,11,15,20H,10,12-14,16H2,1-2H3,(H,29,30)/t20-/m1/s1
• InChIKey: XCZPIXUEEZPARF-HXUWFJFHSA-N
• XLogP: 3.42
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid?

The IUPAC name of methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid (CID 68728830) is methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid.

What is the SMILES notation for methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid?

The canonical SMILES for methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid is CN(CCN(C)[C@@H]1CCN(c2nccc(-c3ccc4ccccc4c3)n2)C1)C(=O)O.

What is the InChIKey of methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid?

The InChIKey is XCZPIXUEEZPARF-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-26(13-14-27(2)23(29)30)20-10-12-28(16-20)22-24-11-9-21(25-22)19-8-7-17-5-3-4-6-18(17)15-19/h3-9,11,15,20H,10,12-14,16H2,1-2H3,(H,29,30)/t20-/m1/s1.

What are the key properties of methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid?

methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid has a molecular weight of 405.50 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid is sourced from PubChem (CID 68728830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).